Pm3P2Cl
Alexandria ALEXAlex-ID: agm034906079 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Pm3P2Cl
2025-04-15 07:50:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034906079).
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 agm034906079
data_agm034906079
_cell_length_a 13.65394
_cell_length_b 13.02515
_cell_length_c 7.16763
_cell_angle_alpha 79.32125
_cell_angle_beta 69.62388
_cell_angle_gamma 31.05487
_cell_volume 599.37295
_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 0.67340 0.16887 0.80457 1.00000
Pm2 Pm 0.16887 0.67340 0.35316 1.00000
Pm3 Pm 0.57660 0.08113 0.44543 1.00000
Pm4 Pm 0.08113 0.57660 0.89684 1.00000
Pm5 Pm 0.52284 0.97716 0.97716 1.00000
Pm6 Pm 0.97716 0.52284 0.52284 1.00000
Pm7 Pm 0.89684 0.44543 0.08113 1.00000
Pm8 Pm 0.44543 0.89684 0.57660 1.00000
Pm9 Pm 0.35316 0.80457 0.16887 1.00000
Pm10 Pm 0.80457 0.35316 0.67340 1.00000
Pm11 Pm 0.72716 0.27284 0.27284 1.00000
Pm12 Pm 0.27284 0.72716 0.72716 1.00000
P1 P 0.00277 0.00277 0.49723 1.00000
P2 P 0.41472 0.41472 0.58528 1.00000
P3 P 0.83528 0.83528 0.66472 1.00000
P4 P 0.24723 0.24723 0.75277 1.00000
P5 P 0.75277 0.75277 0.24723 1.00000
P6 P 0.66472 0.66472 0.83528 1.00000
P7 P 0.58528 0.58528 0.41472 1.00000
P8 P 0.49723 0.49723 0.00277 1.00000
Cl1 Cl 0.91748 0.91748 0.08252 1.00000
Cl2 Cl 0.33252 0.33252 0.16748 1.00000
Cl3 Cl 0.16748 0.16748 0.33252 1.00000
Cl4 Cl 0.08252 0.08252 0.91748 1.00000
