Mg2TiCo3S8
Alexandria ALEXAlex-ID: agm005287562 · 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
Co3S4 TiS2 MgS
2023-05-06 16:56:07.293781
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287562).
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 agm005287562
data_agm005287562
_cell_length_a 6.99850
_cell_length_b 6.99850
_cell_length_c 6.99850
_cell_angle_alpha 60.73642
_cell_angle_beta 60.73642
_cell_angle_gamma 60.73642
_cell_volume 246.40954
_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 0.87571 0.87571 0.87571 1.00000
Mg2 Mg 0.12429 0.12429 0.12429 1.00000
Ti1 Ti 0.50000 0.50000 0.50000 1.00000
Co1 Co 0.00000 0.50000 0.50000 1.00000
Co2 Co 0.50000 0.00000 0.50000 1.00000
Co3 Co 0.50000 0.50000 0.00000 1.00000
S1 S 0.29543 0.74398 0.74398 1.00000
S2 S 0.25602 0.70457 0.25602 1.00000
S3 S 0.26820 0.26820 0.26820 1.00000
S4 S 0.25602 0.25602 0.70457 1.00000
S5 S 0.73180 0.73180 0.73180 1.00000
S6 S 0.74398 0.74398 0.29543 1.00000
S7 S 0.70457 0.25602 0.25602 1.00000
S8 S 0.74398 0.29543 0.74398 1.00000
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