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VCoB

Alexandria ALEX

Alex-ID: agm005674245 · 空间群: Pmma (#51)

基础信息

化学式
VCoB
Alex-ID
agm005674245
元素数
3
位点数
18
空间群
Pmma (#51)
晶系
orthorhombic
体积
170.99
ų
晶胞参数 a
3.1117
Å
晶胞参数 b
5.6618
Å
晶胞参数 c
9.7055
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
VCoB
V
6.00 · 33.3%
Co
6.00 · 33.3%
B
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-0.5325
eV/atom
校正后总能量
-147.1041
eV
原始总能量
-147.1041
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
16.8791
总磁矩
1.4553
μB

其他信息

原型 ID

ABC_337_spg51

分解产物

Co VB

计算时间

2023-06-16 22:02:01.610275

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: agm005674245).

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 agm005674245
data_agm005674245
_cell_length_a     3.11169
_cell_length_b     5.66176
_cell_length_c     9.70546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.98710
_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 0.22932 0.95808 1.00000
  V2 V 0.00000 0.77068 0.04192 1.00000
  V3 V 0.00000 0.22932 0.54192 1.00000
  V4 V 0.00000 0.77068 0.45808 1.00000
  V5 V 0.00000 0.14212 0.25000 1.00000
  V6 V 0.00000 0.85788 0.75000 1.00000
  Co1 Co 0.50000 0.42747 0.12399 1.00000
  Co2 Co 0.50000 0.57253 0.87601 1.00000
  Co3 Co 0.50000 0.42747 0.37601 1.00000
  Co4 Co 0.50000 0.57253 0.62399 1.00000
  Co5 Co 0.50000 0.80032 0.25000 1.00000
  Co6 Co 0.50000 0.19968 0.75000 1.00000
  B1 B 0.50000 0.04970 0.08821 1.00000
  B2 B 0.50000 0.95030 0.91179 1.00000
  B3 B 0.50000 0.04970 0.41179 1.00000
  B4 B 0.50000 0.95030 0.58821 1.00000
  B5 B 0.00000 0.55861 0.25000 1.00000
  B6 B 0.00000 0.44139 0.75000 1.00000
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