Th2Zr2S7
Alexandria ALEXAlex-ID: agm003320596 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_304_spg44
ThS2 Zr2S3
2022-01-22 13:59:38.042484
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003320596).
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 agm003320596
data_agm003320596
_cell_length_a 3.88349
_cell_length_b 8.31852
_cell_length_c 8.31852
_cell_angle_alpha 61.55254
_cell_angle_beta 76.50122
_cell_angle_gamma 76.50122
_cell_volume 227.39393
_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
Th1 Th 0.72774 0.86442 0.68010 1.00000
Th2 Th 0.27226 0.31990 0.13558 1.00000
Zr1 Zr 0.00000 0.76878 0.23122 1.00000
Zr2 Zr 0.50000 0.34484 0.65516 1.00000
S1 S 0.82356 0.05721 0.29568 1.00000
S2 S 0.86965 0.42004 0.84065 1.00000
S3 S 0.50000 0.00522 0.99478 1.00000
S4 S 0.60661 0.49828 0.28850 1.00000
S5 S 0.39339 0.71150 0.50172 1.00000
S6 S 0.17644 0.70432 0.94279 1.00000
S7 S 0.13035 0.15935 0.57996 1.00000
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