Pu(FeBr4)3
Alexandria ALEXAlex-ID: agm044672299 · 空间群: P3_121 (#152)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_2_spg152
Pu(FeBr4)3
2024-10-09 14:41:48.566819
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044672299).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm044672299
data_agm044672299
_cell_length_a 10.91760
_cell_length_b 10.91760
_cell_length_c 18.90168
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1951.12849
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu1 Pu 0.00000 0.74672 0.16667 1.00000
Pu2 Pu 0.25328 0.25328 0.50000 1.00000
Pu3 Pu 0.74672 0.00000 0.83333 1.00000
Fe1 Fe 0.07477 0.00000 0.33333 1.00000
Fe2 Fe 0.63552 0.34815 0.43503 1.00000
Fe3 Fe 0.71263 0.36448 0.10170 1.00000
Fe4 Fe 0.65185 0.28737 0.76836 1.00000
Fe5 Fe 0.92523 0.92523 0.00000 1.00000
Fe6 Fe 0.00000 0.07477 0.66667 1.00000
Fe7 Fe 0.28737 0.65185 0.23164 1.00000
Fe8 Fe 0.36448 0.71263 0.89830 1.00000
Fe9 Fe 0.34815 0.63552 0.56497 1.00000
Br1 Br 0.68890 0.21661 0.35966 1.00000
Br2 Br 0.78339 0.47230 0.69300 1.00000
Br3 Br 0.52770 0.31110 0.02633 1.00000
Br4 Br 0.29086 0.79129 0.13179 1.00000
Br5 Br 0.50042 0.70914 0.79845 1.00000
Br6 Br 0.20871 0.49958 0.46512 1.00000
Br7 Br 0.79129 0.29086 0.86821 1.00000
Br8 Br 0.70914 0.50042 0.20155 1.00000
Br9 Br 0.49958 0.20871 0.53488 1.00000
Br10 Br 0.06479 0.61083 0.28315 1.00000
Br11 Br 0.54604 0.93521 0.94982 1.00000
Br12 Br 0.38917 0.45396 0.61648 1.00000
Br13 Br 0.61083 0.06479 0.71685 1.00000
Br14 Br 0.93521 0.54604 0.05018 1.00000
Br15 Br 0.45396 0.38917 0.38352 1.00000
Br16 Br 0.85761 0.80600 0.29810 1.00000
Br17 Br 0.94840 0.14239 0.96476 1.00000
Br18 Br 0.19400 0.05160 0.63143 1.00000
Br19 Br 0.80600 0.85761 0.70190 1.00000
Br20 Br 0.14239 0.94840 0.03524 1.00000
Br21 Br 0.05160 0.19400 0.36857 1.00000
Br22 Br 0.78806 0.82340 0.10346 1.00000
Br23 Br 0.03535 0.21194 0.77013 1.00000
Br24 Br 0.17660 0.96465 0.43680 1.00000
Br25 Br 0.82340 0.78806 0.89654 1.00000
Br26 Br 0.21194 0.03535 0.22987 1.00000
Br27 Br 0.96465 0.17660 0.56320 1.00000
Br28 Br 0.82658 0.55707 0.47213 1.00000
Br29 Br 0.73049 0.17342 0.13880 1.00000
Br30 Br 0.44293 0.26951 0.80546 1.00000
Br31 Br 0.55707 0.82658 0.52787 1.00000
Br32 Br 0.17342 0.73049 0.86120 1.00000
Br33 Br 0.26951 0.44293 0.19454 1.00000
Br34 Br 0.47230 0.78339 0.30700 1.00000
Br35 Br 0.31110 0.52770 0.97367 1.00000
Br36 Br 0.21661 0.68890 0.64034 1.00000
