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Co8H4Ir

Alexandria ALEX

Alex-ID: agm006048331 · 空间群: C2/m (#12)

基础信息

化学式
Co8H4Ir
Alex-ID
agm006048331
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
109.24
ų
晶胞参数 a
2.5981
Å
晶胞参数 b
6.4278
Å
晶胞参数 c
6.8486
Å
α 角
81.40
°
β 角
79.07
°
γ 角
78.34
°

组成

元素组成(原子分数)
组成信息
化学式
Co8H4Ir
Co
8.00 · 61.5%
H
4.00 · 30.8%
Ir
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0119
eV/atom
形成能
-0.0186
eV/atom
校正后总能量
-79.0516
eV
原始总能量
-79.0516
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
10.3597
总磁矩
11.5396
μB

其他信息

原型 ID

AB4C8_1_spg8

分解产物

Co2H Ir

计算时间

2023-07-10 08:59:26.642576

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: agm006048331).

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 agm006048331
data_agm006048331
_cell_length_a     2.59813
_cell_length_b     6.42782
_cell_length_c     6.84857
_cell_angle_alpha  81.39725
_cell_angle_beta   79.06562
_cell_angle_gamma  78.34017
_cell_volume       109.24118
_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
  Co1 Co 0.14258 0.33917 0.37567 1.00000
  Co2 Co 0.55282 0.66344 0.23091 1.00000
  Co3 Co 0.47859 0.33995 0.70287 1.00000
  Co4 Co 0.88883 0.66422 0.55812 1.00000
  Co5 Co 0.85108 0.00098 0.29686 1.00000
  Co6 Co 0.22071 0.66889 0.88969 1.00000
  Co7 Co 0.18036 0.00244 0.63683 1.00000
  Co8 Co 0.81072 0.33447 0.04409 1.00000
  H1 H 0.36411 0.83983 0.43194 1.00000
  H2 H 0.84850 0.50258 0.80041 1.00000
  H3 H 0.18294 0.50071 0.13341 1.00000
  H4 H 0.66732 0.16369 0.50167 1.00000
  Ir1 Ir 0.51572 0.00170 0.96687 1.00000
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