CsMgSe2
Alexandria ALEXAlex-ID: agm005494364 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_139_spg141
Cs2Mg3Se4 CsSe2
2023-03-19 01:51:55.493652
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005494364).
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 agm005494364
data_agm005494364
_cell_length_a 9.00453
_cell_length_b 9.00453
_cell_length_c 9.00453
_cell_angle_alpha 138.91257
_cell_angle_beta 138.91257
_cell_angle_gamma 59.50818
_cell_volume 312.22382
_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
Cs1 Cs 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.75000 0.25000 0.50000 1.00000
Mg1 Mg 0.50000 0.50000 0.00000 1.00000
Mg2 Mg 0.25000 0.75000 0.50000 1.00000
Se1 Se 0.37500 0.62500 0.75000 1.00000
Se2 Se 0.87500 0.62500 0.25000 1.00000
Se3 Se 0.37500 0.12500 0.75000 1.00000
Se4 Se 0.37500 0.62500 0.25000 1.00000
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