Pm8GaIr3Br4
Alexandria ALEXAlex-ID: agm004715212 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_70_spg166
Pm5Ir2 Pm3IrBr3 PmGa Pm5Ir3
2022-07-05 09:30:12.322616
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004715212).
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
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# CIF generated by HEAS from Alexandria entry agm004715212
data_agm004715212
_cell_length_a 8.37428
_cell_length_b 9.07966
_cell_length_c 8.37114
_cell_angle_alpha 117.48041
_cell_angle_beta 120.01242
_cell_angle_gamma 90.00000
_cell_volume 466.38031
_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
Pm1 Pm 0.23978 0.69793 0.95870 1.00000
Pm2 Pm 0.23973 0.69799 0.47946 1.00000
Pm3 Pm 0.26692 0.30138 0.53384 1.00000
Pm4 Pm 0.71892 0.69793 0.95870 1.00000
Pm5 Pm 0.28108 0.30207 0.04130 1.00000
Pm6 Pm 0.73308 0.69862 0.46616 1.00000
Pm7 Pm 0.76027 0.30201 0.52054 1.00000
Pm8 Pm 0.76022 0.30207 0.04130 1.00000
Ga1 Ga 0.00000 0.50000 0.00000 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
Br1 Br 0.50000 0.00000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
Br4 Br 0.00000 0.00000 0.50000 1.00000
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