Tl5CuO8
Alexandria ALEXAlex-ID: agm003680903 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_75_spg82
Tl4O3 Tl2O3 CuO
2022-04-10 14:08:52.825442
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003680903).
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 agm003680903
data_agm003680903
_cell_length_a 6.50290
_cell_length_b 6.50290
_cell_length_c 6.50290
_cell_angle_alpha 106.82809
_cell_angle_beta 114.89760
_cell_angle_gamma 106.82809
_cell_volume 210.25224
_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 0.07541 0.43017 0.13073 1.00000
Tl2 Tl 0.86927 0.94468 0.29944 1.00000
Tl3 Tl 0.70056 0.56983 0.64524 1.00000
Tl4 Tl 0.50000 0.00000 0.50000 1.00000
Tl5 Tl 0.35476 0.05532 0.92459 1.00000
Cu1 Cu 0.25000 0.50000 0.75000 1.00000
O1 O 0.12070 0.69659 0.91209 1.00000
O2 O 0.08791 0.20860 0.78450 1.00000
O3 O 0.65289 0.21293 0.34390 1.00000
O4 O 0.65610 0.30899 0.86903 1.00000
O5 O 0.56004 0.69101 0.34711 1.00000
O6 O 0.57589 0.79140 0.87930 1.00000
O7 O 0.21550 0.30341 0.42411 1.00000
O8 O 0.13097 0.78707 0.43996 1.00000
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