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VCr2CoH8

Alexandria ALEX

Alex-ID: agm007463640 · 空间群: C2/m (#12)

基础信息

化学式
VCr2CoH8
Alex-ID
agm007463640
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
75.08
ų
晶胞参数 a
4.2044
Å
晶胞参数 b
4.8711
Å
晶胞参数 c
4.6702
Å
α 角
67.26
°
β 角
63.52
°
γ 角
64.67
°

组成

元素组成(原子分数)
组成信息
化学式
VCr2CoH8
V
1.00 · 8.3%
Cr
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0872
eV/atom
形成能
-0.0324
eV/atom
校正后总能量
-61.7956
eV
原始总能量
-61.7956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0304
eV
费米能级态密度
4.2936
总磁矩
0.5244
μB

其他信息

原型 ID

ABC2D8_227_spg1

分解产物

VCrH4 VCo4H5 H2 CrH

计算时间

2024-03-06 00:22:04.133436

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: agm007463640).

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 agm007463640
data_agm007463640
_cell_length_a     4.20444
_cell_length_b     4.87105
_cell_length_c     4.67023
_cell_angle_alpha  67.26209
_cell_angle_beta   63.51519
_cell_angle_gamma  64.66536
_cell_volume       75.07737
_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 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.35986 0.42589 0.85522 1.00000
  Cr2 Cr 0.64014 0.57411 0.14478 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68377 0.83729 0.29494 1.00000
  H2 H 0.98016 0.73198 0.77226 1.00000
  H3 H 0.31623 0.16271 0.70506 1.00000
  H4 H 0.01984 0.26802 0.22774 1.00000
  H5 H 0.81337 0.16361 0.70519 1.00000
  H6 H 0.18663 0.83639 0.29481 1.00000
  H7 H 0.51952 0.73116 0.77083 1.00000
  H8 H 0.48048 0.26884 0.22917 1.00000
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