LaTa(H3Os)2
Alexandria ALEXAlex-ID: agm007805503 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_835_spg15
LaTa(H3Os)2
2024-03-05 16:17:25.271212
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007805503).
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 agm007805503
data_agm007805503
_cell_length_a 8.65095
_cell_length_b 8.65095
_cell_length_c 4.54847
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 141.57958
_cell_volume 211.53506
_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 0.79438 0.20562 0.25000 1.00000
La2 La 0.20562 0.79438 0.75000 1.00000
Ta1 Ta 0.44321 0.55679 0.25000 1.00000
Ta2 Ta 0.55679 0.44321 0.75000 1.00000
H1 H 0.06583 0.93417 0.47960 1.00000
H2 H 0.06583 0.93417 0.02040 1.00000
H3 H 0.93417 0.06583 0.52040 1.00000
H4 H 0.93417 0.06583 0.97960 1.00000
H5 H 0.02803 0.62210 0.25000 1.00000
H6 H 0.37790 0.97197 0.25000 1.00000
H7 H 0.97197 0.37790 0.75000 1.00000
H8 H 0.62210 0.02803 0.75000 1.00000
H9 H 0.64593 0.35407 0.04179 1.00000
H10 H 0.64593 0.35407 0.45821 1.00000
H11 H 0.35407 0.64593 0.95821 1.00000
H12 H 0.35407 0.64593 0.54179 1.00000
Os1 Os 0.65362 0.85373 0.75000 1.00000
Os2 Os 0.14627 0.34638 0.75000 1.00000
Os3 Os 0.34638 0.14627 0.25000 1.00000
Os4 Os 0.85373 0.65362 0.25000 1.00000
获取直接链接