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CoH7C2

Alexandria ALEX

Alex-ID: agm006201425 · 空间群: P1 (#1)

基础信息

化学式
CoH7C2
Alex-ID
agm006201425
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
113.87
ų
晶胞参数 a
3.9954
Å
晶胞参数 b
5.4100
Å
晶胞参数 c
16.6854
Å
α 角
150.40
°
β 角
41.30
°
γ 角
137.24
°

组成

元素组成(原子分数)
组成信息
化学式
CoH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Co
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3484
eV/atom
形成能
0.0197
eV/atom
校正后总能量
-48.0531
eV
原始总能量
-48.0531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2652
eV
费米能级态密度
1.4140
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C7_1010_spg1

分解产物

H4C Co C

计算时间

2024-02-01 07:03:33

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: agm006201425).

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 agm006201425
data_agm006201425
_cell_length_a     3.99536
_cell_length_b     5.40997
_cell_length_c     16.68542
_cell_angle_alpha  150.40487
_cell_angle_beta   41.29768
_cell_angle_gamma  137.24063
_cell_volume       113.86865
_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
  H1 H 0.40921 0.72807 0.20060 1.00000
  H2 H 0.37474 0.98736 0.80077 1.00000
  H3 H 0.23962 0.31279 0.65804 1.00000
  H4 H 0.72343 0.42542 0.32269 1.00000
  H5 H 0.44284 0.53267 0.58456 1.00000
  H6 H 0.96703 0.91360 0.08020 1.00000
  H7 H 0.80582 0.54929 0.73927 1.00000
  C1 C 0.21606 0.59563 0.69558 1.00000
  C2 C 0.77206 0.02273 0.20115 1.00000
  Co1 Co 0.28158 0.98983 0.18531 1.00000
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