Tm2In(CuO2)3
Alexandria ALEXAlex-ID: agm024366957 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_207_spg12
In2O3 Tm2O3 Cu CuO
2024-11-08 12:52:52.493837
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024366957).
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 agm024366957
data_agm024366957
_cell_length_a 5.95503
_cell_length_b 5.95503
_cell_length_c 6.09916
_cell_angle_alpha 80.59422
_cell_angle_beta 80.59422
_cell_angle_gamma 119.99586
_cell_volume 177.03400
_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
Tm1 Tm 0.33329 0.66671 0.00000 1.00000
Tm2 Tm 0.66671 0.33329 0.00000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.16431 0.83569 0.50000 1.00000
Cu2 Cu 0.83569 0.16431 0.50000 1.00000
Cu3 Cu 0.50000 0.50000 0.50000 1.00000
O1 O 0.06053 0.73079 0.81885 1.00000
O2 O 0.60928 0.60928 0.18115 1.00000
O3 O 0.93947 0.26921 0.18115 1.00000
O4 O 0.73079 0.06053 0.81885 1.00000
O5 O 0.39072 0.39072 0.81885 1.00000
O6 O 0.26921 0.93947 0.18115 1.00000
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