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Co3H9C2

Alexandria ALEX

Alex-ID: agm006193752 · 空间群: P-1 (#2)

基础信息

化学式
Co3H9C2
Alex-ID
agm006193752
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
133.78
ų
晶胞参数 a
3.2154
Å
晶胞参数 b
8.1555
Å
晶胞参数 c
10.4463
Å
α 角
31.60
°
β 角
89.17
°
γ 角
100.21
°

组成

元素组成(原子分数)
组成信息
化学式
Co3H9C2
C
2.00 · 14.3%
Co
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.6344
eV/atom
形成能
0.3590
eV/atom
校正后总能量
-63.9514
eV
原始总能量
-63.9514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
5.3465
总磁矩
5.6604
μB

其他信息

原型 ID

A2B3C9_517_spg2

分解产物

Co2H H4C Co

计算时间

2024-02-01 18:43:49

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: agm006193752).

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 agm006193752
data_agm006193752
_cell_length_a     3.21545
_cell_length_b     8.15545
_cell_length_c     10.44633
_cell_angle_alpha  31.59518
_cell_angle_beta   89.17103
_cell_angle_gamma  100.21094
_cell_volume       133.77693
_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
  C1 C 0.34764 0.71490 0.78347 1.00000
  C2 C 0.65236 0.28510 0.21653 1.00000
  Co1 Co 0.33763 0.67824 0.34063 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.66237 0.32176 0.65937 1.00000
  H1 H 0.83674 0.36700 0.25147 1.00000
  H2 H 0.69799 0.06186 0.32414 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.30201 0.93814 0.67586 1.00000
  H5 H 0.69807 0.80535 0.69295 1.00000
  H6 H 0.30193 0.19465 0.30705 1.00000
  H7 H 0.16326 0.63300 0.74853 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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