Cs2NiSbS4
Alexandria ALEXAlex-ID: agm004769876 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_489_spg70
Cs2Ni3S4 CsSbS2 Cs3SbS4 Ni3S4
2023-01-30 23:11:24.928720
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769876).
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 agm004769876
data_agm004769876
_cell_length_a 6.34915
_cell_length_b 7.47331
_cell_length_c 12.91124
_cell_angle_alpha 84.00477
_cell_angle_beta 75.76634
_cell_angle_gamma 64.86272
_cell_volume 537.58082
_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 0.17987 0.00000 0.64026 1.00000
Cs2 Cs 0.82013 1.00000 0.35974 1.00000
Cs3 Cs 0.57013 0.50000 0.85974 1.00000
Cs4 Cs 0.92987 0.50000 0.14026 1.00000
Ni1 Ni 0.25000 0.50000 0.50000 1.00000
Ni2 Ni 0.50000 0.00000 0.00000 1.00000
Sb1 Sb 0.75000 0.50000 0.50000 1.00000
Sb2 Sb 0.00000 0.00000 0.00000 1.00000
S1 S 0.28753 0.83386 0.10707 1.00000
S2 S 0.22846 0.16614 0.89293 1.00000
S3 S 0.87862 0.83386 0.89293 1.00000
S4 S 0.60540 0.16614 0.10707 1.00000
S5 S 0.46247 0.66614 0.39293 1.00000
S6 S 0.52154 0.33386 0.60707 1.00000
S7 S 0.87138 0.66614 0.60707 1.00000
S8 S 0.14460 0.33386 0.39293 1.00000
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