TiAg2TeO5
Alexandria ALEXAlex-ID: agm005149751 · 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_221_spg36
AgTeO3 TiO2 Ag
2023-01-17 17:47:20.889690
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149751).
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 agm005149751
data_agm005149751
_cell_length_a 3.23559
_cell_length_b 7.78856
_cell_length_c 11.25510
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.98843
_cell_volume 277.44899
_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 0.75832 0.51664 0.51638 1.00000
Ti2 Ti 0.24168 0.48336 0.01638 1.00000
Ag1 Ag 0.88591 0.77183 0.78821 1.00000
Ag2 Ag 0.11966 0.23932 0.72024 1.00000
Ag3 Ag 0.11409 0.22817 0.28821 1.00000
Ag4 Ag 0.88034 0.76068 0.22024 1.00000
Te1 Te 0.54534 0.09067 0.97545 1.00000
Te2 Te 0.45466 0.90933 0.47545 1.00000
O1 O 0.32403 0.64805 0.91184 1.00000
O2 O 0.66693 0.33386 0.92391 1.00000
O3 O 0.51768 0.03536 0.80496 1.00000
O4 O 0.23532 0.47064 0.60743 1.00000
O5 O 0.90501 0.81003 0.57556 1.00000
O6 O 0.67597 0.35195 0.41184 1.00000
O7 O 0.33307 0.66614 0.42391 1.00000
O8 O 0.48232 0.96464 0.30496 1.00000
O9 O 0.76468 0.52936 0.10743 1.00000
O10 O 0.09499 0.18997 0.07556 1.00000
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