TiVAg2O5
Alexandria ALEXAlex-ID: agm005149755 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
VAgO3 TiO2 Ag
2023-01-17 17:54:10.223662
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149755).
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 agm005149755
data_agm005149755
_cell_length_a 3.12206
_cell_length_b 6.27098
_cell_length_c 12.40139
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.41417
_cell_volume 235.15601
_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 0.76976 0.53951 0.53001 1.00000
Ti2 Ti 0.23024 0.46049 0.03001 1.00000
V1 V 0.52291 0.04582 0.94051 1.00000
V2 V 0.47709 0.95418 0.44051 1.00000
Ag1 Ag 0.81278 0.62556 0.78591 1.00000
Ag2 Ag 0.08430 0.16860 0.68799 1.00000
Ag3 Ag 0.18722 0.37444 0.28591 1.00000
Ag4 Ag 0.91570 0.83140 0.18799 1.00000
O1 O 0.37084 0.74168 0.99288 1.00000
O2 O 0.68827 0.37654 0.92684 1.00000
O3 O 0.48793 0.97587 0.80434 1.00000
O4 O 0.26946 0.53891 0.63073 1.00000
O5 O 0.94873 0.89746 0.52476 1.00000
O6 O 0.62916 0.25832 0.49288 1.00000
O7 O 0.31173 0.62346 0.42684 1.00000
O8 O 0.51207 0.02413 0.30434 1.00000
O9 O 0.73054 0.46109 0.13073 1.00000
O10 O 0.05127 0.10254 0.02476 1.00000
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