TiV(GaO3)2
Alexandria ALEXAlex-ID: agm062398070 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_13_spg15
VGaO3 TiO2 GaO
2025-02-02 21:22:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm062398070).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm062398070
data_agm062398070
_cell_length_a 6.68281
_cell_length_b 6.68281
_cell_length_c 5.29979
_cell_angle_alpha 82.28224
_cell_angle_beta 97.71776
_cell_angle_gamma 95.26682
_cell_volume 231.76316
_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
Ti1 Ti 0.10763 0.10763 0.75000 1.00000
Ti2 Ti 0.89237 0.89237 0.25000 1.00000
V1 V 0.73846 0.73846 0.75000 1.00000
V2 V 0.26154 0.26154 0.25000 1.00000
Ga1 Ga 0.39317 0.77960 0.18510 1.00000
Ga2 Ga 0.77960 0.39317 0.31490 1.00000
Ga3 Ga 0.60683 0.22040 0.81490 1.00000
Ga4 Ga 0.22040 0.60683 0.68510 1.00000
O1 O 0.18882 0.96848 0.10828 1.00000
O2 O 0.96848 0.18882 0.39172 1.00000
O3 O 0.81118 0.03152 0.89172 1.00000
O4 O 0.03152 0.81118 0.60828 1.00000
O5 O 0.63767 0.87047 0.36391 1.00000
O6 O 0.87047 0.63767 0.13609 1.00000
O7 O 0.36233 0.12953 0.63609 1.00000
O8 O 0.12953 0.36233 0.86391 1.00000
O9 O 0.28593 0.55386 0.37557 1.00000
O10 O 0.55386 0.28593 0.12443 1.00000
O11 O 0.71407 0.44614 0.62443 1.00000
O12 O 0.44614 0.71407 0.87557 1.00000
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