BaCa2(GaAs2)2
Alexandria ALEXAlex-ID: agm004564352 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_207_spg12
Ba7Ga4As9 Ca5(GaAs3)2 Ba(GaAs)2
2022-06-19 10:39:48.560986
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004564352).
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 agm004564352
data_agm004564352
_cell_length_a 4.19518
_cell_length_b 7.52514
_cell_length_c 8.30544
_cell_angle_alpha 110.26744
_cell_angle_beta 104.62882
_cell_angle_gamma 90.00000
_cell_volume 236.88178
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.12652 0.55249 0.25304 1.00000
Ca2 Ca 0.87348 0.44751 0.74696 1.00000
Ga1 Ga 0.67312 0.98589 0.34623 1.00000
Ga2 Ga 0.32688 0.01411 0.65377 1.00000
As1 As 0.22204 0.21401 0.44407 1.00000
As2 As 0.77796 0.78599 0.55593 1.00000
As3 As 0.52488 0.69355 0.04975 1.00000
As4 As 0.47512 0.30645 0.95025 1.00000
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