HfCo3S7
Alexandria ALEXAlex-ID: agm012995107 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C7_23_spg8
CoS2 HfS2 Co3S4
2024-07-14 00:01:26.593687
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012995107).
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 agm012995107
data_agm012995107
_cell_length_a 6.38395
_cell_length_b 7.14060
_cell_length_c 7.14391
_cell_angle_alpha 124.73286
_cell_angle_beta 84.95414
_cell_angle_gamma 120.52751
_cell_volume 221.00128
_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
Hf1 Hf 0.45623 0.75963 0.59685 1.00000
Co1 Co 0.29301 0.60621 0.15064 1.00000
Co2 Co 0.28259 0.16296 0.70990 1.00000
Co3 Co 0.90812 0.21036 0.72645 1.00000
S1 S 0.29746 0.52137 0.80540 1.00000
S2 S 0.87835 0.85125 0.65777 1.00000
S3 S 0.62453 0.26900 0.89101 1.00000
S4 S 0.25357 0.29365 0.18723 1.00000
S5 S 0.01506 0.42779 0.30377 1.00000
S6 S 0.68723 0.99285 0.37580 1.00000
S7 S 0.36073 0.01868 0.37774 1.00000
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