# TITLE *-Pb-[FM3-M] Bouad, N.; Chapon, L.; Marin-Ayral, R.-M.; B[2003] [toxic] # CELL 4.950000 4.950000 4.950000 90.000000 90.000000 90.000000 # SPCGRP F M 3 M CUBIC STRUCTURE # ATOM PB 1 0.000000 0.000000 0.000000 0.033000 # SCATTERING FACTOR COEFFICIENTS: PB F= 0.941 CM-12 # Reference: Journal of Solid State Chemistry (2003) 173, 189-195 # # Physical parameters: # sigma_coh 11.115 coherent scattering cross section in [barn] # sigma_inc 0.003 incoherent scattering cross section in [barn] # sigma_abs 0.171 absorption scattering cross section in [barn] # density 11.3 in [g/cm^3] # weight 207.2 in [g/mol] # nb_atoms 4 in [atoms/unit cell] # v_sound 1260 in [m/s] # v_sound_l 2160 velocity of longitudinal sound in [m/s] # v_sound_t 700 velocity of transversal sound in [m/s] # T_m 600.61 melting temperature in [K] # T_b 2022 boiling temperature in [K] # At_number 82 atomic number Z # lattice_a 4.95 lattice parameter a in [Angs] # # Format parameters: Lazy format # column_j 17 multiplicity 'j' # column_d 6 d-spacing 'd' in [Angs] # column_F 13 norm of scattering factor |F| in [barn^0.5] # column_h 1 # column_k 2 # column_l 3 # # H K L THETA 2THETA D VALUE 1/D**2 SIN2*1000 H K L INTENSITY /F(HKL)/ A(HKL) B(HKL) PHA.ANG. MULT LPG 1 1 1 10.08 20.15 2.8579 0.1224 30.61 1 1 1 1000.0 3.8 3.76 0.00 0.00 8 33.18 2 0 0 11.66 23.31 2.4750 0.1632 40.81 2 0 0 565.1 3.8 3.76 0.00 0.00 6 25.02 2 2 0 16.60 33.20 1.7501 0.3265 81.62 2 2 0 576.0 3.8 3.75 0.00 0.00 12 12.78 3 1 1 19.57 39.15 1.4925 0.4489 112.23 3 1 1 850.4 3.8 3.75 0.00 0.00 24 9.46 2 2 2 20.48 40.96 1.4289 0.4897 122.44 2 2 2 261.2 3.7 3.75 0.00 0.00 8 8.72 4 0 0 23.83 47.66 1.2375 0.6530 163.25 4 0 0 150.0 3.7 3.74 0.00 0.00 6 6.70 3 3 1 26.12 52.25 1.1356 0.7754 193.86 3 3 1 513.9 3.7 3.74 0.00 0.00 24 5.75 4 2 0 26.85 53.71 1.1069 0.8162 204.06 4 2 0 491.0 3.7 3.74 0.00 0.00 24 5.49 4 2 2 29.66 59.32 1.0104 0.9795 244.87 4 2 2 418.9 3.7 3.73 0.00 0.00 24 4.70 5 1 1 31.66 63.32 0.9526 1.1019 275.48 5 1 1 379.4 3.7 3.73 0.00 0.00 24 4.26 3 3 3 31.66 63.32 0.9526 1.1019 275.48 3 3 3 126.5 3.7 3.73 0.00 0.00 8 4.26 4 4 0 34.85 69.70 0.8750 1.3060 326.50 4 4 0 165.4 3.7 3.72 0.00 0.00 12 3.73 5 3 1 36.70 73.39 0.8367 1.4284 357.11 5 3 1 618.1 3.7 3.72 0.00 0.00 48 3.49 4 4 2 37.31 74.61 0.8250 1.4692 367.31 4 4 2 302.7 3.7 3.72 0.00 0.00 24 3.42 6 0 0 37.31 74.61 0.8250 1.4692 367.31 6 0 0 75.7 3.7 3.72 0.00 0.00 6 3.42 6 2 0 39.71 79.41 0.7827 1.6325 408.12 6 2 0 280.9 3.7 3.71 0.00 0.00 24 3.18 5 3 3 41.48 82.96 0.7549 1.7549 438.73 5 3 3 267.8 3.7 3.71 0.00 0.00 24 3.04 6 2 2 42.07 84.14 0.7462 1.7957 448.93 6 2 2 263.9 3.7 3.71 0.00 0.00 24 3.00 4 4 4 44.41 88.82 0.7145 1.9590 489.75 4 4 4 83.6 3.7 3.70 0.00 0.00 8 2.86 5 5 1 46.17 92.33 0.6931 2.0814 520.36 5 5 1 242.9 3.7 3.70 0.00 0.00 24 2.77 7 1 1 46.17 92.33 0.6931 2.0814 520.36 7 1 1 242.9 3.7 3.70 0.00 0.00 24 2.77 6 4 0 46.75 93.50 0.6864 2.1222 530.56 6 4 0 240.6 3.7 3.70 0.00 0.00 24 2.75 6 4 2 49.10 98.21 0.6615 2.2855 571.37 6 4 2 466.4 3.7 3.69 0.00 0.00 48 2.67 5 5 3 50.88 101.77 0.6444 2.4079 601.98 5 5 3 229.3 3.7 3.69 0.00 0.00 24 2.63 7 3 1 50.88 101.77 0.6444 2.4079 601.98 7 3 1 458.5 3.7 3.69 0.00 0.00 48 2.63 8 0 0 53.91 107.82 0.6187 2.6120 652.99 8 0 0 56.4 3.7 3.68 0.00 0.00 6 2.60 7 3 3 55.77 111.54 0.6047 2.7344 683.60 7 3 3 225.2 3.7 3.68 0.00 0.00 24 2.60 8 2 0 56.40 112.81 0.6003 2.7752 693.81 8 2 0 225.4 3.7 3.68 0.00 0.00 24 2.60 6 4 4 56.40 112.81 0.6003 2.7752 693.81 6 4 4 225.4 3.7 3.68 0.00 0.00 24 2.60 6 6 0 58.99 117.98 0.5834 2.9385 734.62 6 6 0 114.0 3.7 3.67 0.00 0.00 12 2.64 8 2 2 58.99 117.98 0.5834 2.9385 734.62 8 2 2 228.1 3.7 3.67 0.00 0.00 24 2.64 7 5 1 61.02 122.04 0.5716 3.0609 765.23 7 5 1 464.6 3.7 3.67 0.00 0.00 48 2.70 5 5 5 61.02 122.04 0.5716 3.0609 765.23 5 5 5 77.4 3.7 3.67 0.00 0.00 8 2.70 6 6 2 61.71 123.43 0.5678 3.1017 775.43 6 6 2 234.2 3.7 3.67 0.00 0.00 24 2.72 8 4 0 64.62 129.23 0.5534 3.2650 816.24 8 4 0 245.3 3.7 3.66 0.00 0.00 24 2.86 7 5 3 66.96 133.92 0.5433 3.3874 846.85 7 5 3 517.0 3.7 3.66 0.00 0.00 48 3.02 9 1 1 66.96 133.92 0.5433 3.3874 846.85 9 1 1 258.5 3.7 3.66 0.00 0.00 24 3.02 8 4 2 67.79 135.57 0.5401 3.4282 857.06 8 4 2 528.4 3.7 3.66 0.00 0.00 48 3.09 6 6 4 71.36 142.72 0.5277 3.5915 897.87 6 6 4 297.6 3.7 3.65 0.00 0.00 24 3.49 9 3 1 74.49 148.98 0.5189 3.7139 928.48 9 3 1 686.3 3.7 3.65 0.00 0.00 48 4.03 8 4 4 81.77 163.53 0.5052 3.9180 979.49 8 4 4 605.4 3.6 3.64 0.00 0.00 24 7.13