TlAs3PbS6
Alexandria ALEXAlex-ID: agm010889152 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D6_154_spg14
TlAs3PbS6
2025-02-27 03:41:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010889152).
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 agm010889152
data_agm010889152
_cell_length_a 8.28563
_cell_length_b 24.35879
_cell_length_c 8.46052
_cell_angle_alpha 90.00000
_cell_angle_beta 137.03717
_cell_angle_gamma 90.00000
_cell_volume 1163.74916
_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 0.72252 0.93207 0.62349 1.00000
Tl2 Tl 0.27748 0.06793 0.37651 1.00000
Tl3 Tl 0.27748 0.43207 0.87651 1.00000
Tl4 Tl 0.72252 0.56793 0.12349 1.00000
As1 As 0.51170 0.56674 0.48356 1.00000
As2 As 0.48830 0.43326 0.51644 1.00000
As3 As 0.48830 0.06674 0.01644 1.00000
As4 As 0.51170 0.93326 0.98356 1.00000
As5 As 0.17662 0.65467 0.98451 1.00000
As6 As 0.82338 0.34533 0.01549 1.00000
As7 As 0.82338 0.15467 0.51549 1.00000
As8 As 0.17662 0.84533 0.48451 1.00000
As9 As 0.16373 0.83411 0.06451 1.00000
As10 As 0.83627 0.16589 0.93549 1.00000
As11 As 0.83627 0.33411 0.43549 1.00000
As12 As 0.16373 0.66589 0.56451 1.00000
Pb1 Pb 0.63817 0.74585 0.58453 1.00000
Pb2 Pb 0.36183 0.25415 0.41547 1.00000
Pb3 Pb 0.36183 0.24585 0.91547 1.00000
Pb4 Pb 0.63817 0.75415 0.08453 1.00000
S1 S 0.60614 0.48941 0.39345 1.00000
S2 S 0.39386 0.51059 0.60655 1.00000
S3 S 0.39386 0.98941 0.10655 1.00000
S4 S 0.60614 0.01059 0.89345 1.00000
S5 S 0.57372 0.66338 0.28487 1.00000
S6 S 0.42628 0.33662 0.71513 1.00000
S7 S 0.42628 0.16338 0.21513 1.00000
S8 S 0.57372 0.83662 0.78487 1.00000
S9 S 0.55267 0.83597 0.27611 1.00000
S10 S 0.44733 0.16403 0.72389 1.00000
S11 S 0.44733 0.33597 0.22389 1.00000
S12 S 0.55267 0.66403 0.77611 1.00000
S13 S 0.14460 0.74205 0.70689 1.00000
S14 S 0.85540 0.25795 0.29311 1.00000
S15 S 0.85540 0.24205 0.79311 1.00000
S16 S 0.14460 0.75795 0.20689 1.00000
S17 S 0.86976 0.41614 0.86278 1.00000
S18 S 0.13024 0.58386 0.13722 1.00000
S19 S 0.13024 0.91614 0.63722 1.00000
S20 S 0.86976 0.08386 0.36278 1.00000
S21 S 0.16040 0.59648 0.75396 1.00000
S22 S 0.83960 0.40352 0.24604 1.00000
S23 S 0.83960 0.09648 0.74604 1.00000
S24 S 0.16040 0.90352 0.25396 1.00000
