CaTi2O4
Alexandria ALEXAlex-ID: agm005264744 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_6_spg74
TiO CaTiO3
2023-05-06 18:31:52.581309
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264744).
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 agm005264744
data_agm005264744
_cell_length_a 6.45988
_cell_length_b 6.45988
_cell_length_c 6.45988
_cell_angle_alpha 56.04788
_cell_angle_beta 56.04788
_cell_angle_gamma 56.04788
_cell_volume 173.16681
_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
Ca1 Ca 0.99465 0.99465 0.99465 1.00000
Ca2 Ca 0.62927 0.62927 0.62927 1.00000
Ti1 Ti 0.24458 0.24458 0.24458 1.00000
Ti2 Ti 0.13519 0.61805 0.61805 1.00000
Ti3 Ti 0.61805 0.61805 0.13519 1.00000
Ti4 Ti 0.61805 0.13519 0.61805 1.00000
O1 O 0.36987 0.86925 0.36987 1.00000
O2 O 0.36987 0.36987 0.86925 1.00000
O3 O 0.86925 0.36987 0.36987 1.00000
O4 O 0.36361 0.36361 0.36361 1.00000
O5 O 0.85670 0.85670 0.85670 1.00000
O6 O 0.42153 0.87969 0.87969 1.00000
O7 O 0.87969 0.87969 0.42153 1.00000
O8 O 0.87969 0.42153 0.87969 1.00000
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