Al3H12Os5
Alexandria ALEXAlex-ID: agm006489352 · 空间群: Ia-3d (#230)
基础信息
化学式
Al3H12Os5
Alex-ID
agm006489352
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
628.81
ų
晶胞参数 a
9.3479
Å
晶胞参数 b
9.3479
Å
晶胞参数 c
9.3479
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Al3H12Os5
Al
12.00 · 15.0%
H
48.00 · 60.0%
Os
20.00 · 25.0%
能量与稳定性
凸包上方能量
0.4585
eV/atom
形成能
0.3145
eV/atom
校正后总能量
-399.8919
eV
原始总能量
-399.8919
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0124
eV
费米能级态密度
24.7444
总磁矩
-0.0001
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
AlH5Os Os Al2Os
计算时间
2024-01-27 04:59:55.149616
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006489352).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006489352
data_agm006489352
_cell_length_a 9.34790
_cell_length_b 9.34790
_cell_length_c 9.34790
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 628.81123
_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
Al1 Al 0.37500 0.12500 0.25000 1.00000
Al2 Al 0.75000 0.12500 0.37500 1.00000
Al3 Al 0.75000 0.62500 0.87500 1.00000
Al4 Al 0.12500 0.37500 0.75000 1.00000
Al5 Al 0.12500 0.25000 0.37500 1.00000
Al6 Al 0.62500 0.25000 0.87500 1.00000
Al7 Al 0.37500 0.75000 0.12500 1.00000
Al8 Al 0.87500 0.75000 0.62500 1.00000
Al9 Al 0.87500 0.62500 0.25000 1.00000
Al10 Al 0.25000 0.37500 0.12500 1.00000
Al11 Al 0.25000 0.87500 0.62500 1.00000
Al12 Al 0.62500 0.87500 0.75000 1.00000
H1 H 0.11720 0.04474 0.22021 1.00000
H2 H 0.54474 0.42754 0.82453 1.00000
H3 H 0.38280 0.27979 0.45526 1.00000
H4 H 0.22021 0.11720 0.04474 1.00000
H5 H 0.72021 0.67547 0.10301 1.00000
H6 H 0.57246 0.17547 0.45526 1.00000
H7 H 0.77979 0.39699 0.82453 1.00000
H8 H 0.89699 0.11720 0.57246 1.00000
H9 H 0.95526 0.67547 0.07246 1.00000
H10 H 0.60301 0.17547 0.22021 1.00000
H11 H 0.45526 0.38280 0.27979 1.00000
H12 H 0.92754 0.04474 0.32453 1.00000
H13 H 0.72021 0.54474 0.61720 1.00000
H14 H 0.42754 0.10301 0.88280 1.00000
H15 H 0.92754 0.38280 0.60301 1.00000
H16 H 0.11720 0.57246 0.89699 1.00000
H17 H 0.17547 0.22021 0.60301 1.00000
H18 H 0.67547 0.07246 0.95526 1.00000
H19 H 0.89699 0.27979 0.32453 1.00000
H20 H 0.39699 0.07246 0.61720 1.00000
H21 H 0.95526 0.77979 0.88280 1.00000
H22 H 0.61720 0.39699 0.07246 1.00000
H23 H 0.82453 0.54474 0.42754 1.00000
H24 H 0.32453 0.89699 0.27979 1.00000
H25 H 0.38280 0.60301 0.92754 1.00000
H26 H 0.17547 0.45526 0.57246 1.00000
H27 H 0.67547 0.10301 0.72021 1.00000
H28 H 0.10301 0.72021 0.67547 1.00000
H29 H 0.04474 0.22021 0.11720 1.00000
H30 H 0.60301 0.92754 0.38280 1.00000
H31 H 0.32453 0.92754 0.04474 1.00000
H32 H 0.88280 0.42754 0.10301 1.00000
H33 H 0.82453 0.77979 0.39699 1.00000
H34 H 0.07246 0.61720 0.39699 1.00000
H35 H 0.27979 0.45526 0.38280 1.00000
H36 H 0.07246 0.95526 0.67547 1.00000
H37 H 0.57246 0.89699 0.11720 1.00000
H38 H 0.04474 0.32453 0.92754 1.00000
H39 H 0.39699 0.82453 0.77979 1.00000
H40 H 0.54474 0.61720 0.72021 1.00000
H41 H 0.10301 0.88280 0.42754 1.00000
H42 H 0.22021 0.60301 0.17547 1.00000
H43 H 0.77979 0.88280 0.95526 1.00000
H44 H 0.42754 0.82453 0.54474 1.00000
H45 H 0.27979 0.32453 0.89699 1.00000
H46 H 0.61720 0.72021 0.54474 1.00000
H47 H 0.45526 0.57246 0.17547 1.00000
H48 H 0.88280 0.95526 0.77979 1.00000
Os1 Os 0.37500 0.25000 0.62500 1.00000
Os2 Os 0.50000 0.00000 0.50000 1.00000
Os3 Os 0.00000 0.00000 0.50000 1.00000
Os4 Os 0.25000 0.12500 0.87500 1.00000
Os5 Os 0.00000 0.50000 0.00000 1.00000
Os6 Os 0.50000 0.00000 0.00000 1.00000
Os7 Os 0.75000 0.37500 0.62500 1.00000
Os8 Os 0.12500 0.87500 0.25000 1.00000
Os9 Os 0.62500 0.37500 0.25000 1.00000
Os10 Os 0.12500 0.75000 0.87500 1.00000
Os11 Os 0.87500 0.25000 0.12500 1.00000
Os12 Os 0.50000 0.50000 0.00000 1.00000
Os13 Os 0.00000 0.00000 0.00000 1.00000
Os14 Os 0.00000 0.50000 0.50000 1.00000
Os15 Os 0.37500 0.62500 0.75000 1.00000
Os16 Os 0.87500 0.12500 0.75000 1.00000
Os17 Os 0.50000 0.50000 0.50000 1.00000
Os18 Os 0.25000 0.62500 0.37500 1.00000
Os19 Os 0.75000 0.87500 0.12500 1.00000
Os20 Os 0.62500 0.75000 0.37500 1.00000
