CdSi(GeAs2)2
Alexandria ALEXAlex-ID: agm004871925 · 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
ABC2D4_581_spg69
CdSiAs2 GeAs
2022-07-20 20:05:58.610618
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004871925).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004871925
data_agm004871925
_cell_length_a 6.26130
_cell_length_b 6.26130
_cell_length_c 6.44940
_cell_angle_alpha 114.02885
_cell_angle_beta 114.02885
_cell_angle_gamma 99.27317
_cell_volume 194.04292
_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
Cd1 Cd 0.00508 0.00508 0.01015 1.00000
Si1 Si 0.50670 0.50670 0.01341 1.00000
Ge1 Ge 0.77031 0.27031 0.54063 1.00000
Ge2 Ge 0.27031 0.77031 0.54063 1.00000
As1 As 0.58614 0.58614 0.71664 1.00000
As2 As 0.38772 0.84352 0.23124 1.00000
As3 As 0.84352 0.38772 0.23124 1.00000
As4 As 0.13050 0.13050 0.71664 1.00000
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