TiSnAs2
Alexandria ALEXAlex-ID: agm005103441 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_36_spg160
TiAs2 Sn4As3 TiAs
2022-07-07 12:55:42.319122
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005103441).
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 agm005103441
data_agm005103441
_cell_length_a 3.68796
_cell_length_b 3.68796
_cell_length_c 7.60095
_cell_angle_alpha 75.96003
_cell_angle_beta 75.96003
_cell_angle_gamma 60.00000
_cell_volume 85.94594
_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
Ti1 Ti 0.66688 0.66688 0.99935 1.00000
Sn1 Sn 0.50389 0.50389 0.48834 1.00000
As1 As 0.06757 0.06757 0.79729 1.00000
As2 As 0.26166 0.26166 0.21501 1.00000
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