Pm4Tl3S8
Alexandria ALEXAlex-ID: agm003384516 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C8_5_spg12
PmS2 PmTlS2
2022-03-13 12:26:30.120438
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003384516).
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 agm003384516
data_agm003384516
_cell_length_a 8.25442
_cell_length_b 8.31354
_cell_length_c 8.31354
_cell_angle_alpha 89.73708
_cell_angle_beta 119.32906
_cell_angle_gamma 119.32906
_cell_volume 412.31428
_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
Pm1 Pm 0.50000 0.00000 0.00000 1.00000
Pm2 Pm 0.00000 0.50000 0.00000 1.00000
Pm3 Pm 0.00000 0.00000 0.00000 1.00000
Pm4 Pm 0.00000 0.00000 0.50000 1.00000
Tl1 Tl 0.50000 0.50000 0.00000 1.00000
Tl2 Tl 0.50000 0.00000 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
S1 S 0.46913 0.22071 0.22071 1.00000
S2 S 0.00000 0.75845 0.24155 1.00000
S3 S 0.97686 0.23061 0.23061 1.00000
S4 S 0.50000 0.76140 0.23860 1.00000
S5 S 0.50000 0.23860 0.76140 1.00000
S6 S 0.02314 0.76939 0.76939 1.00000
S7 S 0.00000 0.24155 0.75845 1.00000
S8 S 0.53087 0.77929 0.77929 1.00000
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