Na2TiAsS4
Alexandria ALEXAlex-ID: agm004763232 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_565_spg1
NaAsS2 Na3AsS3 Na3(TiS2)5 As
2023-01-26 09:35:32.916801
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004763232).
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 agm004763232
data_agm004763232
_cell_length_a 6.26275
_cell_length_b 6.26674
_cell_length_c 6.96675
_cell_angle_alpha 116.61183
_cell_angle_beta 116.72287
_cell_angle_gamma 90.05793
_cell_volume 211.21554
_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 0.48588 0.98574 0.97157 1.00000
Na2 Na 0.23586 0.23573 0.47164 1.00000
Ti1 Ti 0.73602 0.73587 0.47173 1.00000
As1 As 0.98594 0.48603 0.97192 1.00000
S1 S 0.65842 0.61739 0.71022 1.00000
S2 S 0.85446 0.42046 0.23376 1.00000
S3 S 0.37906 0.81380 0.23399 1.00000
S4 S 0.05141 0.09203 0.70929 1.00000
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