Ca3As
Alexandria ALEXAlex-ID: agm005498026 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_974_spg139
Ca5As3 Ca
2023-03-18 09:32:16.802151
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005498026).
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 agm005498026
data_agm005498026
_cell_length_a 11.51593
_cell_length_b 11.51593
_cell_length_c 11.51593
_cell_angle_alpha 156.47651
_cell_angle_beta 156.47651
_cell_angle_gamma 33.50963
_cell_volume 243.05621
_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
Ca1 Ca 0.00000 0.50000 0.50000 1.00000
Ca2 Ca 0.50000 0.00000 0.50000 1.00000
Ca3 Ca 0.75000 0.25000 0.50000 1.00000
Ca4 Ca 0.25000 0.75000 0.50000 1.00000
Ca5 Ca 0.88002 0.88002 0.00000 1.00000
Ca6 Ca 0.11998 0.11998 0.00000 1.00000
As1 As 0.59974 0.59974 0.00000 1.00000
As2 As 0.40026 0.40026 0.00000 1.00000
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