TbTi2V5
Alexandria ALEXAlex-ID: agm048869032 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_138_spg55
Tb Ti V
2024-10-22 21:19:08.229087
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048869032).
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 agm048869032
data_agm048869032
_cell_length_a 4.45959
_cell_length_b 5.44775
_cell_length_c 10.75728
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 261.34520
_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
Tb1 Tb 0.00000 0.50000 0.50000 1.00000
Tb2 Tb 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.50000 0.82300 0.61143 1.00000
Ti2 Ti 0.50000 0.17700 0.38857 1.00000
Ti3 Ti 0.50000 0.67700 0.11143 1.00000
Ti4 Ti 0.50000 0.32300 0.88857 1.00000
V1 V 0.00000 0.50000 0.00000 1.00000
V2 V 0.00000 0.00000 0.50000 1.00000
V3 V 0.00000 0.08227 0.73242 1.00000
V4 V 0.00000 0.91773 0.26758 1.00000
V5 V 0.00000 0.41773 0.23242 1.00000
V6 V 0.00000 0.58227 0.76758 1.00000
V7 V 0.50000 0.80580 0.84123 1.00000
V8 V 0.50000 0.19420 0.15877 1.00000
V9 V 0.50000 0.69420 0.34123 1.00000
V10 V 0.50000 0.30580 0.65877 1.00000
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