Ti2CrIn3O6
Alexandria ALEXAlex-ID: agm005223191 · 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_48_spg12
TiO2 Cr2O3 In InO
2023-05-05 07:50:15.359502
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223191).
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 agm005223191
data_agm005223191
_cell_length_a 5.82672
_cell_length_b 5.82672
_cell_length_c 6.41304
_cell_angle_alpha 81.29926
_cell_angle_beta 81.29926
_cell_angle_gamma 120.01602
_cell_volume 179.68683
_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 0.83209 0.16791 0.50000 1.00000
Ti2 Ti 0.16791 0.83209 0.50000 1.00000
Cr1 Cr 0.50000 0.50000 0.50000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
In2 In 0.66405 0.33595 0.00000 1.00000
In3 In 0.33595 0.66405 0.00000 1.00000
O1 O 0.06639 0.72661 0.81839 1.00000
O2 O 0.72661 0.06639 0.81839 1.00000
O3 O 0.38341 0.38341 0.83227 1.00000
O4 O 0.27339 0.93361 0.18161 1.00000
O5 O 0.93361 0.27339 0.18161 1.00000
O6 O 0.61659 0.61659 0.16773 1.00000
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