Mg2Cr3WS8
Alexandria ALEXAlex-ID: agm005286331 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D8_187_spg160
Mg(CrS2)2 MgS Cr WS2
2023-05-06 16:47:00.216100
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286331).
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 agm005286331
data_agm005286331
_cell_length_a 7.29662
_cell_length_b 7.29662
_cell_length_c 7.29662
_cell_angle_alpha 59.56681
_cell_angle_beta 59.56681
_cell_angle_gamma 59.56681
_cell_volume 271.98991
_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
Mg1 Mg 0.87277 0.87277 0.87277 1.00000
Mg2 Mg 0.12723 0.12723 0.12723 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.50000 0.50000 1.00000
Cr3 Cr 0.50000 0.50000 0.00000 1.00000
W1 W 0.50000 0.50000 0.50000 1.00000
S1 S 0.73619 0.73619 0.73619 1.00000
S2 S 0.26046 0.71287 0.26046 1.00000
S3 S 0.26046 0.26046 0.71287 1.00000
S4 S 0.71287 0.26046 0.26046 1.00000
S5 S 0.73954 0.73954 0.28713 1.00000
S6 S 0.28713 0.73954 0.73954 1.00000
S7 S 0.26381 0.26381 0.26381 1.00000
S8 S 0.73954 0.28713 0.73954 1.00000
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