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Nb2V2Co2H

Alexandria ALEX

Alex-ID: agm073032046 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Nb2V2Co2H
Alex-ID
agm073032046
元素数
4
位点数
14
空间群
Amm2 (#38)
晶系
orthorhombic
体积
173.93
ų
晶胞参数 a
4.8927
Å
晶胞参数 b
4.8927
Å
晶胞参数 c
8.3009
Å
α 角
90.00
°
β 角
90.00
°
γ 角
118.92
°

组成

元素组成（原子分数）
组成信息
化学式
Nb2V2Co2H
Nb
4.00 · 28.6%
V
4.00 · 28.6%
Co
4.00 · 28.6%
H
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0999
eV/atom
形成能
-0.1362
eV/atom
校正后总能量
-113.6351
eV
原始总能量
-113.6351
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
15.4031
总磁矩
-0.0017
μB

其他信息

原型 ID

AB2C2D2_811_spg38

分解产物

NbH V3Co Nb2VCo3

计算时间

2024-10-29 03:56:54

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: agm073032046).

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 agm073032046
data_agm073032046
_cell_length_a     4.89267
_cell_length_b     4.89267
_cell_length_c     8.30087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.92119
_cell_volume       173.92631
_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
  Nb1 Nb 0.34099 0.65901 0.19650 1.00000
  Nb2 Nb 0.34099 0.65901 0.80350 1.00000
  Nb3 Nb 0.67393 0.32607 0.32775 1.00000
  Nb4 Nb 0.67393 0.32607 0.67225 1.00000
  V1 V 0.32306 0.15627 0.00000 1.00000
  V2 V 0.84373 0.67694 0.00000 1.00000
  V3 V 0.83955 0.16045 0.00000 1.00000
  V4 V 0.15825 0.84175 0.50000 1.00000
  Co1 Co 0.99989 0.00011 0.25776 1.00000
  Co2 Co 0.99989 0.00011 0.74224 1.00000
  Co3 Co 0.65214 0.83800 0.50000 1.00000
  Co4 Co 0.16200 0.34786 0.50000 1.00000
  H1 H 0.66266 0.33734 0.11433 1.00000
  H2 H 0.66266 0.33734 0.88567 1.00000
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