KLa2GaO5
Alexandria ALEXAlex-ID: agm005145331 · 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 La2O3
2023-01-25 21:18:56.597074
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005145331).
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 agm005145331
data_agm005145331
_cell_length_a 6.99115
_cell_length_b 6.99115
_cell_length_c 7.54658
_cell_angle_alpha 117.59377
_cell_angle_beta 117.59377
_cell_angle_gamma 90.00000
_cell_volume 278.69188
_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
La1 La 0.18440 0.31560 0.00000 1.00000
La2 La 0.68440 0.18440 1.00000 1.00000
La3 La 0.31560 0.81560 0.00000 1.00000
La4 La 0.81560 0.68440 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 0.99965 0.49965 0.27120 1.00000
O2 O 0.72845 0.22845 0.72880 1.00000
O3 O 0.00035 0.50035 0.72880 1.00000
O4 O 0.22845 0.00035 0.72880 1.00000
O5 O 0.50035 0.72845 0.72880 1.00000
O6 O 0.77155 0.99965 0.27120 1.00000
O7 O 0.49965 0.27155 0.27120 1.00000
O8 O 0.27155 0.77155 0.27120 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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