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AlH5Os4

Alexandria ALEX

Alex-ID: agm006514432 · 空间群: Pmmn (#59)

基础信息

化学式
AlH5Os4
Alex-ID
agm006514432
元素数
3
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
179.77
ų
晶胞参数 a
4.3694
Å
晶胞参数 b
5.4538
Å
晶胞参数 c
7.5437
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AlH5Os4
Al
2.00 · 10.0%
H
10.00 · 50.0%
Os
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.4958
eV/atom
形成能
0.3968
eV/atom
校正后总能量
-121.7896
eV
原始总能量
-121.7896
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
12.3524
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_89_spg59

分解产物

AlH5Os Os

计算时间

2024-02-27 21:21:38.946491

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: agm006514432).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006514432
data_agm006514432
_cell_length_a     4.36943
_cell_length_b     5.45377
_cell_length_c     7.54373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.76613
_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 0.33499 0.00000 0.50000 1.00000
  Al2 Al 0.66501 0.50000 0.00000 1.00000
  H1 H 0.74309 0.69160 0.26664 1.00000
  H2 H 0.74309 0.30840 0.26664 1.00000
  H3 H 0.08654 0.50000 0.50000 1.00000
  H4 H 0.74309 0.69160 0.73336 1.00000
  H5 H 0.74309 0.30840 0.73336 1.00000
  H6 H 0.25691 0.80840 0.76664 1.00000
  H7 H 0.25691 0.19160 0.76664 1.00000
  H8 H 0.91346 0.00000 0.00000 1.00000
  H9 H 0.25691 0.19160 0.23336 1.00000
  H10 H 0.25691 0.80840 0.23336 1.00000
  Os1 Os 0.63275 0.00000 0.18422 1.00000
  Os2 Os 0.83458 0.75434 0.50000 1.00000
  Os3 Os 0.83458 0.24566 0.50000 1.00000
  Os4 Os 0.63275 0.00000 0.81578 1.00000
  Os5 Os 0.36725 0.50000 0.68422 1.00000
  Os6 Os 0.16542 0.74566 0.00000 1.00000
  Os7 Os 0.16542 0.25434 0.00000 1.00000
  Os8 Os 0.36725 0.50000 0.31578 1.00000
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