Tl2CuPS4
Alexandria ALEXAlex-ID: agm004769729 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_489_spg70
Cu3PS4 Tl3PS4
2022-07-19 09:23:32.175803
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769729).
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
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# CIF generated by HEAS from Alexandria entry agm004769729
data_agm004769729
_cell_length_a 5.92119
_cell_length_b 6.78330
_cell_length_c 12.47499
_cell_angle_alpha 84.05463
_cell_angle_beta 76.27144
_cell_angle_gamma 64.12217
_cell_volume 437.93785
_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 0.19130 0.00000 0.61741 1.00000
Tl2 Tl 0.80870 1.00000 0.38259 1.00000
Tl3 Tl 0.55870 0.50000 0.88259 1.00000
Tl4 Tl 0.94130 0.50000 0.11741 1.00000
Cu1 Cu 0.75000 0.50000 0.50000 1.00000
Cu2 Cu 0.00000 0.00000 0.00000 1.00000
P1 P 0.25000 0.50000 0.50000 1.00000
P2 P 0.50000 0.00000 0.00000 1.00000
S1 S 0.33802 0.80760 0.09511 1.00000
S2 S 0.24072 0.19240 0.90489 1.00000
S3 S 0.85439 0.80760 0.90489 1.00000
S4 S 0.56687 0.19240 0.09511 1.00000
S5 S 0.41198 0.69240 0.40489 1.00000
S6 S 0.50928 0.30760 0.59511 1.00000
S7 S 0.89561 0.69240 0.59511 1.00000
S8 S 0.18313 0.30760 0.40489 1.00000
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