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AsHIrOsAu

Alexandria ALEX

Alex-ID: agm002073166 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
AsHIrOsAu
Alex-ID
agm002073166
元素数
5
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
140.32
ų
晶胞参数 a
5.2444
Å
晶胞参数 b
4.6713
Å
晶胞参数 c
7.3094
Å
α 角
90.00
°
β 角
128.40
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
AsHIrOsAu
As
2.00 · 20.0%
H
2.00 · 20.0%
Ir
2.00 · 20.0%
Os
2.00 · 20.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.5415
eV/atom
形成能
0.3868
eV/atom
校正后总能量
-58.6471
eV
原始总能量
-58.6471
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0121
eV
费米能级态密度
5.0501
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE_740_spg8

分解产物

Ir8Os As2Ir H6Au Au IrOs5

计算时间

2021-11-09 02:04:46.241676

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: agm002073166).

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 agm002073166
data_agm002073166
_cell_length_a     5.24437
_cell_length_b     4.67130
_cell_length_c     7.30936
_cell_angle_alpha  90.00000
_cell_angle_beta   128.40463
_cell_angle_gamma  90.00000
_cell_volume       140.32296
_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
  As1 As 0.22622 0.00000 0.11749 1.00000
  As2 As 0.22622 0.50000 0.61749 1.00000
  H1 H 0.53052 0.00000 0.72589 1.00000
  H2 H 0.53052 0.50000 0.22589 1.00000
  Ir1 Ir 0.63683 0.00000 0.53313 1.00000
  Ir2 Ir 0.63683 0.50000 0.03313 1.00000
  Os1 Os 0.27721 0.00000 0.80542 1.00000
  Os2 Os 0.27721 0.50000 0.30542 1.00000
  Au1 Au 0.90356 0.00000 0.28662 1.00000
  Au2 Au 0.90356 0.50000 0.78662 1.00000
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