ThVB14
Alexandria ALEXAlex-ID: agm005755374 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_1_spg74
ThB6 VB2 B
2023-07-18 14:14:46.255266
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755374).
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 agm005755374
data_agm005755374
_cell_length_a 5.85116
_cell_length_b 7.43289
_cell_length_c 7.43289
_cell_angle_alpha 67.52444
_cell_angle_beta 66.82136
_cell_angle_gamma 66.82136
_cell_volume 263.11080
_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
Th1 Th 0.25000 0.37820 0.12180 1.00000
Th2 Th 0.75000 0.62180 0.87820 1.00000
V1 V 0.50000 0.00000 0.50000 1.00000
V2 V 0.00000 0.00000 0.50000 1.00000
B1 B 0.66792 0.36036 0.30380 1.00000
B2 B 0.33208 0.63964 0.69620 1.00000
B3 B 0.16792 0.80380 0.86036 1.00000
B4 B 0.83208 0.19620 0.13964 1.00000
B5 B 0.12432 0.24126 0.51011 1.00000
B6 B 0.87568 0.75874 0.48989 1.00000
B7 B 0.62432 0.01011 0.74126 1.00000
B8 B 0.37568 0.98989 0.25874 1.00000
B9 B 0.08318 0.08551 0.74814 1.00000
B10 B 0.91682 0.91449 0.25186 1.00000
B11 B 0.58318 0.24814 0.58551 1.00000
B12 B 0.41682 0.75186 0.41449 1.00000
B13 B 0.72385 0.59728 0.27767 1.00000
B14 B 0.59879 0.40272 0.72233 1.00000
B15 B 0.22385 0.77767 0.09728 1.00000
B16 B 0.09879 0.22233 0.90272 1.00000
B17 B 0.27615 0.40272 0.72233 1.00000
B18 B 0.40121 0.59728 0.27767 1.00000
B19 B 0.77615 0.22233 0.90272 1.00000
B20 B 0.90121 0.77767 0.09728 1.00000
B21 B 0.32589 0.97403 0.87190 1.00000
B22 B 0.17182 0.02597 0.12810 1.00000
B23 B 0.82589 0.37190 0.47403 1.00000
B24 B 0.67182 0.62810 0.52597 1.00000
B25 B 0.67411 0.02597 0.12810 1.00000
B26 B 0.82818 0.97403 0.87190 1.00000
B27 B 0.17411 0.62810 0.52597 1.00000
B28 B 0.32818 0.37190 0.47403 1.00000
