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V3NiH2

Alexandria ALEX

Alex-ID: agm003428680 · 空间群: C2/m (#12)

基础信息

化学式
V3NiH2
Alex-ID
agm003428680
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
109.94
ų
晶胞参数 a
2.5728
Å
晶胞参数 b
6.4085
Å
晶胞参数 c
6.9596
Å
α 角
82.42
°
β 角
79.35
°
γ 角
78.42
°

组成

元素组成(原子分数)
组成信息
化学式
V3NiH2
V
6.00 · 50.0%
Ni
2.00 · 16.7%
H
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0482
eV/atom
形成能
-0.1942
eV/atom
校正后总能量
-81.5690
eV
原始总能量
-81.5690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0270
eV
费米能级态密度
7.3837
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_986_spg12

分解产物

V3H2 VNi2 VH

计算时间

2022-02-13 07:45:14.736868

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: agm003428680).

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 agm003428680
data_agm003428680
_cell_length_a     2.57285
_cell_length_b     6.40848
_cell_length_c     6.95962
_cell_angle_alpha  82.42223
_cell_angle_beta   79.34815
_cell_angle_gamma  78.41991
_cell_volume       109.94109
_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 0.05454 0.06904 0.82188 1.00000
  V2 V 0.94546 0.93096 0.17812 1.00000
  V3 V 0.69828 0.68154 0.92190 1.00000
  V4 V 0.30172 0.31846 0.07810 1.00000
  V5 V 0.82571 0.79163 0.55696 1.00000
  V6 V 0.17429 0.20837 0.44304 1.00000
  Ni1 Ni 0.43737 0.44579 0.67948 1.00000
  Ni2 Ni 0.56263 0.55421 0.32052 1.00000
  H1 H 0.87266 0.37603 0.87866 1.00000
  H2 H 0.12734 0.62397 0.12134 1.00000
  H3 H 0.65404 0.07467 0.61725 1.00000
  H4 H 0.34596 0.92533 0.38275 1.00000
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