TlCuO
Alexandria ALEXAlex-ID: agm005649054 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_7592_spg69
Tl(CuO)2 Tl2O Cu
2023-06-18 04:19:25.052453
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649054).
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 agm005649054
data_agm005649054
_cell_length_a 5.92131
_cell_length_b 6.97334
_cell_length_c 6.96719
_cell_angle_alpha 79.60594
_cell_angle_beta 64.85296
_cell_angle_gamma 64.87666
_cell_volume 235.78125
_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 0.21562 0.28453 0.28422 1.00000
Tl2 Tl 0.50015 0.71547 0.28422 1.00000
Tl3 Tl 0.49985 0.28453 0.71578 1.00000
Tl4 Tl 0.78438 0.71547 0.71578 1.00000
Cu1 Cu 0.85182 1.00000 0.29636 1.00000
Cu2 Cu 0.14784 0.70432 0.00000 1.00000
Cu3 Cu 0.85216 0.29568 1.00000 1.00000
Cu4 Cu 0.14818 0.00000 0.70364 1.00000
O1 O 0.70664 0.29317 0.29355 1.00000
O2 O 0.99981 0.70683 0.29355 1.00000
O3 O 0.00019 0.29317 0.70645 1.00000
O4 O 0.29336 0.70683 0.70645 1.00000
获取直接链接