Tm2AsS
Alexandria ALEXAlex-ID: agm005665196 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_790_spg15
Tm4AsS3 Tm3As2S
2023-07-13 15:02:13.229830
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665196).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005665196
data_agm005665196
_cell_length_a 5.59464
_cell_length_b 5.59458
_cell_length_c 11.22959
_cell_angle_alpha 89.99909
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 351.48259
_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
Tm1 Tm 0.74998 0.99999 0.87503 1.00000
Tm2 Tm 0.25002 0.00001 0.12497 1.00000
Tm3 Tm 0.74998 0.50001 0.62497 1.00000
Tm4 Tm 0.25002 0.49999 0.37503 1.00000
Tm5 Tm 0.75008 0.49994 0.12498 1.00000
Tm6 Tm 0.24992 0.50006 0.87502 1.00000
Tm7 Tm 0.75008 0.00006 0.37502 1.00000
Tm8 Tm 0.24992 0.99994 0.62498 1.00000
As1 As 0.25006 1.00000 0.37502 1.00000
As2 As 0.74994 0.00000 0.62498 1.00000
As3 As 0.25006 0.50000 0.12498 1.00000
As4 As 0.74994 0.50000 0.87502 1.00000
S1 S 0.24985 0.49994 0.62502 1.00000
S2 S 0.75015 0.50006 0.37498 1.00000
S3 S 0.24985 0.00006 0.87498 1.00000
S4 S 0.75015 0.99994 0.12502 1.00000
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