Ti2V3B4
Alexandria ALEXAlex-ID: agm034163356 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_99_spg14
V3B2 TiB
2025-02-04 08:22:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034163356).
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 agm034163356
data_agm034163356
_cell_length_a 5.70666
_cell_length_b 5.85195
_cell_length_c 5.81727
_cell_angle_alpha 90.00000
_cell_angle_beta 106.34200
_cell_angle_gamma 90.00000
_cell_volume 186.41950
_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 0.41045 0.67667 0.79999 1.00000
Ti2 Ti 0.08955 0.17667 0.20001 1.00000
Ti3 Ti 0.58955 0.32333 0.20001 1.00000
Ti4 Ti 0.91045 0.82333 0.79999 1.00000
V1 V 0.00000 0.50000 0.50000 1.00000
V2 V 0.50000 0.00000 0.50000 1.00000
V3 V 0.25121 0.18530 0.74971 1.00000
V4 V 0.24879 0.68530 0.25029 1.00000
V5 V 0.74879 0.81470 0.25029 1.00000
V6 V 0.75121 0.31470 0.74971 1.00000
B1 B 0.11233 0.47391 0.92314 1.00000
B2 B 0.38767 0.97391 0.07686 1.00000
B3 B 0.88767 0.52609 0.07686 1.00000
B4 B 0.61233 0.02609 0.92314 1.00000
B5 B 0.11168 0.89220 0.50282 1.00000
B6 B 0.38832 0.39220 0.49718 1.00000
B7 B 0.88832 0.10780 0.49718 1.00000
B8 B 0.61168 0.60780 0.50282 1.00000
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