Tl2V8O21
Alexandria ALEXAlex-ID: agm003239752 · 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
A2B8C21_1_spg12
TlV3O8 V2O5
2021-12-24 15:23:30.981176
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239752).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003239752
data_agm003239752
_cell_length_a 7.97763
_cell_length_b 7.97763
_cell_length_c 15.26557
_cell_angle_alpha 89.75226
_cell_angle_beta 89.75226
_cell_angle_gamma 26.26419
_cell_volume 429.91302
_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
Tl1 Tl 0.47159 0.47159 0.31227 1.00000
Tl2 Tl 0.52841 0.52841 0.68773 1.00000
V1 V 0.17098 0.17098 0.47528 1.00000
V2 V 0.09234 0.09234 0.07201 1.00000
V3 V 0.31089 0.31089 0.07136 1.00000
V4 V 0.18968 0.18968 0.26670 1.00000
V5 V 0.90766 0.90766 0.92799 1.00000
V6 V 0.81032 0.81032 0.73330 1.00000
V7 V 0.82902 0.82902 0.52472 1.00000
V8 V 0.68911 0.68911 0.92864 1.00000
O1 O 0.90473 0.90473 0.44993 1.00000
O2 O 0.33621 0.33621 0.74325 1.00000
O3 O 0.19453 0.19453 0.96625 1.00000
O4 O 0.38601 0.38601 0.14445 1.00000
O5 O 0.66379 0.66379 0.25675 1.00000
O6 O 0.38195 0.38195 0.95508 1.00000
O7 O 0.80547 0.80547 0.03375 1.00000
O8 O 0.71446 0.71446 0.69079 1.00000
O9 O 0.71032 0.71032 0.47119 1.00000
O10 O 0.11790 0.11790 0.37291 1.00000
O11 O 0.09527 0.09527 0.55007 1.00000
O12 O 0.00000 0.00000 0.00000 1.00000
O13 O 0.21349 0.21349 0.13821 1.00000
O14 O 0.61805 0.61805 0.04492 1.00000
O15 O 0.95109 0.95109 0.82952 1.00000
O16 O 0.88210 0.88210 0.62709 1.00000
O17 O 0.28968 0.28968 0.52881 1.00000
O18 O 0.78651 0.78651 0.86179 1.00000
O19 O 0.61399 0.61399 0.85555 1.00000
O20 O 0.04891 0.04891 0.17048 1.00000
O21 O 0.28554 0.28554 0.30921 1.00000
