Ta8GeH6
Alexandria ALEXAlex-ID: agm072749136 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_3_spg148
Ta3H2 Ta5Ge3 TaH
2024-10-06 09:05:47.721255
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072749136).
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 agm072749136
data_agm072749136
_cell_length_a 5.64265
_cell_length_b 5.64302
_cell_length_c 5.64404
_cell_angle_alpha 95.55783
_cell_angle_beta 84.44140
_cell_angle_gamma 84.43583
_cell_volume 177.00022
_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 0.67673 0.32323 0.32320 1.00000
Ta2 Ta 0.32327 0.67677 0.67680 1.00000
Ta3 Ta 0.56208 0.09996 0.78048 1.00000
Ta4 Ta 0.90006 0.78049 0.43799 1.00000
Ta5 Ta 0.21944 0.43794 0.09995 1.00000
Ta6 Ta 0.43792 0.90004 0.21952 1.00000
Ta7 Ta 0.09994 0.21951 0.56201 1.00000
Ta8 Ta 0.78056 0.56206 0.90005 1.00000
Ge1 Ge 0.00000 0.00000 0.00000 1.00000
H1 H 0.52068 0.56325 0.15926 1.00000
H2 H 0.43672 0.15933 0.47929 1.00000
H3 H 0.84048 0.47931 0.56330 1.00000
H4 H 0.47932 0.43675 0.84074 1.00000
H5 H 0.56328 0.84067 0.52071 1.00000
H6 H 0.15952 0.52069 0.43670 1.00000
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