导航

HEAS Data Platform · 材料科学计算数据库

CrCoH6

Alexandria ALEX

Alex-ID: agm080329962 · 空间群: Pm (#6)

基础信息

化学式
CrCoH6
Alex-ID
agm080329962
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
43.07
ų
晶胞参数 a
2.9963
Å
晶胞参数 b
3.0738
Å
晶胞参数 c
4.9625
Å
α 角
70.43
°
β 角
89.70
°
γ 角
89.82
°

组成

元素组成(原子分数)
组成信息
化学式
CrCoH6
Cr
1.00 · 12.5%
Co
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1454
eV/atom
形成能
0.1094
eV/atom
校正后总能量
-35.3103
eV
原始总能量
-35.3103
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
1.5106
总磁矩
2.4073
μB

其他信息

原型 ID

ABC6_41_spg38

分解产物

CoH H2 CrH

计算时间

2025-06-25 18:57:17

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: agm080329962).

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 agm080329962
data_agm080329962
_cell_length_a     2.99630
_cell_length_b     3.07377
_cell_length_c     4.96254
_cell_angle_alpha  70.43473
_cell_angle_beta   89.70482
_cell_angle_gamma  89.81547
_cell_volume       43.06507
_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
  Cr1 Cr 0.56035 0.68276 0.62060 1.00000
  Co1 Co 0.06207 0.00653 0.04145 1.00000
  H1 H 0.06130 0.32259 0.71104 1.00000
  H2 H 0.06877 0.47028 0.10564 1.00000
  H3 H 0.56259 0.01492 0.89761 1.00000
  H4 H 0.56156 0.88402 0.24179 1.00000
  H5 H 0.06122 0.84707 0.42016 1.00000
  H6 H 0.56213 0.27182 0.46172 1.00000
获取直接链接