Tl4Sb3H2
Alexandria ALEXAlex-ID: agm005671387 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_934_spg15
SbH3 Tl2Sb Sb
2023-06-27 05:00:40.607837
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671387).
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 agm005671387
data_agm005671387
_cell_length_a 6.49044
_cell_length_b 11.66087
_cell_length_c 11.66087
_cell_angle_alpha 36.64004
_cell_angle_beta 86.78357
_cell_angle_gamma 86.78357
_cell_volume 525.76901
_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
Tl1 Tl 0.51196 0.78808 0.11364 1.00000
Tl2 Tl 0.98804 0.88636 0.21192 1.00000
Tl3 Tl 0.48804 0.21192 0.88636 1.00000
Tl4 Tl 0.01196 0.11364 0.78808 1.00000
Tl5 Tl 0.72937 0.17273 0.42428 1.00000
Tl6 Tl 0.77063 0.57572 0.82727 1.00000
Tl7 Tl 0.27063 0.82727 0.57572 1.00000
Tl8 Tl 0.22937 0.42428 0.17273 1.00000
Sb1 Sb 0.73566 0.16013 0.17776 1.00000
Sb2 Sb 0.76434 0.82224 0.83987 1.00000
Sb3 Sb 0.26434 0.83987 0.82224 1.00000
Sb4 Sb 0.23566 0.17776 0.16013 1.00000
Sb5 Sb 0.25000 0.49836 0.50164 1.00000
Sb6 Sb 0.75000 0.50164 0.49836 1.00000
H1 H 0.46813 0.32028 0.34194 1.00000
H2 H 0.03187 0.65806 0.67972 1.00000
H3 H 0.53187 0.67972 0.65806 1.00000
H4 H 0.96813 0.34194 0.32028 1.00000
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