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V5(CoH6)2

Alexandria ALEX

Alex-ID: agm003370187 · 空间群: C2/m (#12)

基础信息

化学式
V5(CoH6)2
Alex-ID
agm003370187
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
125.02
ų
晶胞参数 a
4.9085
Å
晶胞参数 b
5.3671
Å
晶胞参数 c
5.4946
Å
α 角
102.23
°
β 角
90.00
°
γ 角
117.21
°

组成

元素组成(原子分数)
组成信息
化学式
V5(CoH6)2
V
5.00 · 26.3%
Co
2.00 · 10.5%
H
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1170
eV/atom
形成能
-0.1340
eV/atom
校正后总能量
-101.2636
eV
原始总能量
-101.2636
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
10.0889
总磁矩
0.9860
μB

其他信息

原型 ID

A2B5C12_37_spg12

分解产物

VCo4H5 VH2 H2

计算时间

2022-02-06 21:43:26.573488

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: agm003370187).

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 agm003370187
data_agm003370187
_cell_length_a     4.90854
_cell_length_b     5.36708
_cell_length_c     5.49456
_cell_angle_alpha  102.23090
_cell_angle_beta   90.00000
_cell_angle_gamma  117.21186
_cell_volume       125.02478
_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
  V1 V 0.30626 0.61251 0.63305 1.00000
  V2 V 0.28917 0.57833 0.16902 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.71083 0.42167 0.83098 1.00000
  V5 V 0.69374 0.38749 0.36695 1.00000
  Co1 Co 0.75128 1.00000 1.00000 1.00000
  Co2 Co 0.24872 0.00000 0.00000 1.00000
  H1 H 0.94478 0.88956 0.15019 1.00000
  H2 H 0.11050 0.64387 0.90667 1.00000
  H3 H 0.53337 0.64387 0.90667 1.00000
  H4 H 0.09046 0.69228 0.41896 1.00000
  H5 H 0.60182 0.69228 0.41896 1.00000
  H6 H 0.50588 0.01176 0.78797 1.00000
  H7 H 0.49412 0.98824 0.21203 1.00000
  H8 H 0.90954 0.30772 0.58104 1.00000
  H9 H 0.39818 0.30772 0.58104 1.00000
  H10 H 0.88950 0.35613 0.09333 1.00000
  H11 H 0.46663 0.35613 0.09333 1.00000
  H12 H 0.05522 0.11044 0.84981 1.00000
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