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CoH6Ir

Alexandria ALEX

Alex-ID: agm007362188 · 空间群: P-1 (#2)

基础信息

化学式
CoH6Ir
Alex-ID
agm007362188
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
56.79
ų
晶胞参数 a
2.6456
Å
晶胞参数 b
4.8376
Å
晶胞参数 c
4.7224
Å
α 角
70.22
°
β 角
87.19
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
CoH6Ir
Co
1.00 · 12.5%
H
6.00 · 75.0%
Ir
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1816
eV/atom
形成能
0.1712
eV/atom
校正后总能量
-34.0538
eV
原始总能量
-34.0538
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
2.8309
总磁矩
0.1505
μB

其他信息

原型 ID

ABC6_276_spg2

分解产物

CoH H2 Ir

计算时间

2025-06-25 18:34:37

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: agm007362188).

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 agm007362188
data_agm007362188
_cell_length_a     2.64562
_cell_length_b     4.83759
_cell_length_c     4.72239
_cell_angle_alpha  70.21563
_cell_angle_beta   87.19421
_cell_angle_gamma  90.00897
_cell_volume       56.79438
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.01847 0.41046 0.79155 1.00000
  H2 H 0.47696 0.91208 0.26364 1.00000
  H3 H 0.98205 0.27236 0.20918 1.00000
  H4 H 0.52304 0.08792 0.73636 1.00000
  H5 H 0.98153 0.58954 0.20845 1.00000
  H6 H 0.01795 0.72764 0.79082 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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