Pa2CrP5
Alexandria ALEXAlex-ID: agm003472014 · 空间群: Fmm2 (#42)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_425_spg107
PaP2 CrP
2022-03-24 10:43:50.325066
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003472014).
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 agm003472014
data_agm003472014
_cell_length_a 6.21968
_cell_length_b 6.21970
_cell_length_c 6.00019
_cell_angle_alpha 126.10913
_cell_angle_beta 126.08713
_cell_angle_gamma 82.13298
_cell_volume 143.46978
_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
Pa1 Pa 0.27297 0.77235 0.54483 1.00000
Pa2 Pa 0.77244 0.27190 0.54483 1.00000
Cr1 Cr 0.99198 0.99248 0.98443 1.00000
P1 P 0.71252 0.28383 0.99636 1.00000
P2 P 0.26591 0.26538 0.04225 1.00000
P3 P 0.77702 0.77649 0.04244 1.00000
P4 P 0.28287 0.71263 0.99549 1.00000
P5 P 0.70130 0.70193 0.40338 1.00000
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