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Co7H9

Alexandria ALEX

Alex-ID: agm006370985 · 空间群: P1 (#1)

基础信息

化学式
Co7H9
Alex-ID
agm006370985
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
100.03
ų
晶胞参数 a
3.6781
Å
晶胞参数 b
4.4964
Å
晶胞参数 c
6.9055
Å
α 角
79.84
°
β 角
105.76
°
γ 角
114.13
°

组成

元素组成(原子分数)
组成信息
化学式
Co7H9
Co
7.00 · 43.8%
H
9.00 · 56.3%

能量与稳定性

凸包上方能量
0.0755
eV/atom
形成能
0.0388
eV/atom
校正后总能量
-78.4031
eV
原始总能量
-78.4031
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
8.5559
总磁矩
7.6124
μB

其他信息

原型 ID

A7B9_180_spg1

分解产物

CoH H2

计算时间

2024-05-09 21:56:43.621252

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: agm006370985).

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 agm006370985
data_agm006370985
_cell_length_a     3.67810
_cell_length_b     4.49643
_cell_length_c     6.90546
_cell_angle_alpha  79.84494
_cell_angle_beta   105.75960
_cell_angle_gamma  114.13060
_cell_volume       100.02980
_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 0.93795 0.97684 0.83259 1.00000
  Co2 Co 0.42308 0.20409 0.58533 1.00000
  Co3 Co 0.17942 0.58500 0.70739 1.00000
  Co4 Co 0.92467 0.43818 0.33373 1.00000
  Co5 Co 0.67725 0.81754 0.47060 1.00000
  Co6 Co 0.44630 0.74340 0.08912 1.00000
  Co7 Co 0.68399 0.35019 0.95708 1.00000
  H1 H 0.88984 0.66865 0.11130 1.00000
  H2 H 0.28890 0.04926 0.05067 1.00000
  H3 H 0.80680 0.11697 0.18826 1.00000
  H4 H 0.13460 0.78458 0.47047 1.00000
  H5 H 0.52764 0.12905 0.38510 1.00000
  H6 H 0.41665 0.50638 0.31127 1.00000
  H7 H 0.67715 0.58407 0.71393 1.00000
  H8 H 0.45739 0.97285 0.82496 1.00000
  H9 H 0.18077 0.39916 0.94678 1.00000
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