NaTeS2Br
Alexandria ALEXAlex-ID: agm005014463 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1949_spg11
NaBr TeS2
2022-07-04 16:08:12.061488
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014463).
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 agm005014463
data_agm005014463
_cell_length_a 5.28033
_cell_length_b 7.94205
_cell_length_c 9.04418
_cell_angle_alpha 104.58439
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 367.06096
_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
Na1 Na 0.75000 0.34084 0.57609 1.00000
Na2 Na 0.25000 0.65916 0.42391 1.00000
Te1 Te 0.25000 0.87999 0.86036 1.00000
Te2 Te 0.75000 0.12001 0.13964 1.00000
S1 S 0.75000 0.84135 0.93442 1.00000
S2 S 0.25000 0.15865 0.06558 1.00000
S3 S 0.25000 0.98487 0.64825 1.00000
S4 S 0.75000 0.01513 0.35175 1.00000
Br1 Br 0.75000 0.51236 0.32202 1.00000
Br2 Br 0.25000 0.48764 0.67798 1.00000
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