PaAlCr
Alexandria ALEXAlex-ID: agm005698639 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_63_spg74
PaAlCr
2023-06-16 20:20:18.880586
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698639).
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 agm005698639
data_agm005698639
_cell_length_a 5.26044
_cell_length_b 5.26043
_cell_length_c 5.26044
_cell_angle_alpha 92.92549
_cell_angle_beta 117.95873
_cell_angle_gamma 118.69371
_cell_volume 105.38229
_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 0.25000 0.10458 0.85458 1.00000
Pa2 Pa 0.75000 0.89542 0.14542 1.00000
Al1 Al 0.50000 0.50000 0.50000 1.00000
Al2 Al 0.00000 0.50000 0.00000 1.00000
Cr1 Cr 0.00000 0.50000 0.50000 1.00000
Cr2 Cr 0.50000 0.00000 0.50000 1.00000
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