V2Tc5H2
Alexandria ALEXAlex-ID: agm007359055 · 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
A2B2C5_276_spg12
Tc2H VTc Tc4H3
2024-02-09 09:46:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007359055).
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 agm007359055
data_agm007359055
_cell_length_a 5.08683
_cell_length_b 5.08683
_cell_length_c 7.32033
_cell_angle_alpha 86.50378
_cell_angle_beta 86.50378
_cell_angle_gamma 33.61405
_cell_volume 104.64906
_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
V1 V 0.45313 0.45313 0.22073 1.00000
V2 V 0.54687 0.54687 0.77927 1.00000
Tc1 Tc 0.26343 0.26343 0.66193 1.00000
Tc2 Tc 0.73657 0.73657 0.33807 1.00000
Tc3 Tc 0.14428 0.14428 0.03233 1.00000
Tc4 Tc 0.85572 0.85572 0.96767 1.00000
Tc5 Tc 0.00000 0.00000 0.50000 1.00000
H1 H 0.10956 0.10956 0.28423 1.00000
H2 H 0.89044 0.89044 0.71577 1.00000
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