LaTa2H7
Alexandria ALEXAlex-ID: agm006204036 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_743_spg12
LaH3 TaH2
2023-11-20 15:26:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006204036).
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 agm006204036
data_agm006204036
_cell_length_a 6.86920
_cell_length_b 4.81703
_cell_length_c 4.84414
_cell_angle_alpha 120.12451
_cell_angle_beta 45.24883
_cell_angle_gamma 110.76049
_cell_volume 98.45755
_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
H1 H 0.10162 0.90799 0.34225 1.00000
H2 H 0.10188 0.90213 0.83949 1.00000
H3 H 0.37241 0.40558 0.77209 1.00000
H4 H 0.09307 0.40511 0.38797 1.00000
H5 H 0.64471 0.90390 0.29780 1.00000
H6 H 0.64489 0.90822 0.79961 1.00000
H7 H 0.65345 0.40640 0.82821 1.00000
La1 La 0.87377 0.40631 0.06827 1.00000
Ta1 Ta 0.37347 0.08120 0.90373 1.00000
Ta2 Ta 0.37314 0.73056 0.22874 1.00000
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