KTb2GaO5
Alexandria ALEXAlex-ID: agm005175686 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_41_spg140
KGaO2 Tb2O3
2023-01-17 12:24:51.937426
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005175686).
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 agm005175686
data_agm005175686
_cell_length_a 6.61581
_cell_length_b 6.61581
_cell_length_c 7.31875
_cell_angle_alpha 116.87058
_cell_angle_beta 116.87058
_cell_angle_gamma 90.00000
_cell_volume 246.35197
_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
K1 K 0.25000 0.25000 0.50000 1.00000
K2 K 0.75000 0.75000 0.50000 1.00000
Tb1 Tb 0.18051 0.31949 0.00000 1.00000
Tb2 Tb 0.68051 0.18051 1.00000 1.00000
Tb3 Tb 0.31949 0.81949 0.00000 1.00000
Tb4 Tb 0.81949 0.68051 0.00000 1.00000
Ga1 Ga 0.25000 0.75000 0.50000 1.00000
Ga2 Ga 0.75000 0.25000 0.50000 1.00000
O1 O 0.99232 0.49232 0.26105 1.00000
O2 O 0.73128 0.23128 0.73895 1.00000
O3 O 0.00768 0.50768 0.73895 1.00000
O4 O 0.23128 0.00768 0.73895 1.00000
O5 O 0.50768 0.73128 0.73895 1.00000
O6 O 0.76872 0.99232 0.26105 1.00000
O7 O 0.49232 0.26872 0.26105 1.00000
O8 O 0.26872 0.76872 0.26105 1.00000
O9 O 0.50000 0.50000 0.00000 1.00000
O10 O 0.00000 0.00000 0.00000 1.00000
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