Cr(GaO3)2
Alexandria ALEXAlex-ID: agm097726329 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1204_spg12
Cr5O12 Ga2O3 Cr2O7
2025-04-07 04:03:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097726329).
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 agm097726329
data_agm097726329
_cell_length_a 3.29899
_cell_length_b 4.01910
_cell_length_c 8.49396
_cell_angle_alpha 76.59397
_cell_angle_beta 87.57764
_cell_angle_gamma 90.36160
_cell_volume 109.43947
_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
Cr1 Cr 0.39391 0.58669 0.74865 1.00000
Ga1 Ga 0.81548 0.48103 0.12142 1.00000
Ga2 Ga 0.27267 0.88040 0.32500 1.00000
O1 O 0.33510 0.54054 0.98877 1.00000
O2 O 0.38465 0.77323 0.54383 1.00000
O3 O 0.38913 0.19161 0.75318 1.00000
O4 O 0.78642 0.94087 0.19783 1.00000
O5 O 0.87346 0.71004 0.77928 1.00000
O6 O 0.24918 0.39559 0.29205 1.00000
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