Ta4Ga3H2
Alexandria ALEXAlex-ID: agm006359577 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_150_spg15
TaGaH Ta3Ga2 TaH2
2024-02-23 20:21:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006359577).
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 agm006359577
data_agm006359577
_cell_length_a 7.22954
_cell_length_b 7.22954
_cell_length_c 5.17809
_cell_angle_alpha 79.41431
_cell_angle_beta 79.41431
_cell_angle_gamma 71.16985
_cell_volume 249.53413
_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
Ta1 Ta 0.85915 0.36165 0.93562 1.00000
Ta2 Ta 0.63835 0.14085 0.56438 1.00000
Ta3 Ta 0.14085 0.63835 0.06438 1.00000
Ta4 Ta 0.36165 0.85915 0.43562 1.00000
Ta5 Ta 0.20909 0.40494 0.59304 1.00000
Ta6 Ta 0.59506 0.79091 0.90696 1.00000
Ta7 Ta 0.79091 0.59506 0.40696 1.00000
Ta8 Ta 0.40494 0.20909 0.09304 1.00000
Ga1 Ga 0.00625 0.18757 0.43780 1.00000
Ga2 Ga 0.81243 0.99375 0.06220 1.00000
Ga3 Ga 0.99375 0.81243 0.56220 1.00000
Ga4 Ga 0.18757 0.00625 0.93780 1.00000
Ga5 Ga 0.49961 0.50039 0.75000 1.00000
Ga6 Ga 0.50039 0.49961 0.25000 1.00000
H1 H 0.13123 0.39147 0.96725 1.00000
H2 H 0.60853 0.86877 0.53275 1.00000
H3 H 0.86877 0.60853 0.03275 1.00000
H4 H 0.39147 0.13123 0.46725 1.00000
获取直接链接