LaH3Ir
Alexandria ALEXAlex-ID: agm007790907 · 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
ABC3_533_spg23
LaH3Ir
2024-03-05 10:32:01.509586
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007790907).
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 agm007790907
data_agm007790907
_cell_length_a 6.23075
_cell_length_b 6.23075
_cell_length_c 7.31465
_cell_angle_alpha 70.81988
_cell_angle_beta 70.81988
_cell_angle_gamma 86.60346
_cell_volume 252.94226
_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
La1 La 0.89548 0.10452 0.25000 1.00000
La2 La 0.10452 0.89548 0.75000 1.00000
La3 La 0.41365 0.58635 0.25000 1.00000
La4 La 0.58635 0.41365 0.75000 1.00000
H1 H 0.21691 0.90346 0.33919 1.00000
H2 H 0.09654 0.78309 0.16081 1.00000
H3 H 0.78309 0.09654 0.66081 1.00000
H4 H 0.90346 0.21691 0.83919 1.00000
H5 H 0.38114 0.16061 0.40808 1.00000
H6 H 0.83939 0.61886 0.09192 1.00000
H7 H 0.61886 0.83939 0.59192 1.00000
H8 H 0.16061 0.38114 0.90808 1.00000
H9 H 0.63991 0.30707 0.07601 1.00000
H10 H 0.69293 0.36009 0.42399 1.00000
H11 H 0.36009 0.69293 0.92399 1.00000
H12 H 0.30707 0.63991 0.57601 1.00000
Ir1 Ir 0.09627 0.43151 0.69602 1.00000
Ir2 Ir 0.56849 0.90373 0.80398 1.00000
Ir3 Ir 0.90373 0.56849 0.30398 1.00000
Ir4 Ir 0.43151 0.09627 0.19602 1.00000
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