UTl(CuO4)2
Alexandria ALEXAlex-ID: agm004887470 · 空间群: I-4m2 (#119)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_291_spg119
Tl(Cu3O4)2 Tl2O3 CuO5 UO3
2023-01-06 07:06:13.194877
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004887470).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004887470
data_agm004887470
_cell_length_a 5.90778
_cell_length_b 5.90778
_cell_length_c 5.90778
_cell_angle_alpha 109.86873
_cell_angle_beta 109.86873
_cell_angle_gamma 108.67908
_cell_volume 158.70416
_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
U1 U 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.25000 0.75000 0.50000 1.00000
Cu1 Cu 0.75000 0.25000 0.50000 1.00000
Cu2 Cu 0.50000 0.50000 0.00000 1.00000
O1 O 0.35731 0.05565 0.30166 1.00000
O2 O 0.29447 0.46585 0.17138 1.00000
O3 O 0.29447 0.12308 0.82862 1.00000
O4 O 0.75399 0.05565 0.69834 1.00000
O5 O 0.87692 0.70553 0.17138 1.00000
O6 O 0.94435 0.24601 0.30166 1.00000
O7 O 0.94435 0.64269 0.69834 1.00000
O8 O 0.53415 0.70553 0.82862 1.00000
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