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Nb2V3H4

Alexandria ALEX

Alex-ID: agm003342017 · 空间群: C2/m (#12)

基础信息

化学式
Nb2V3H4
Alex-ID
agm003342017
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
87.84
ų
晶胞参数 a
2.6790
Å
晶胞参数 b
4.7547
Å
晶胞参数 c
7.4851
Å
α 角
105.54
°
β 角
90.00
°
γ 角
106.36
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2V3H4
Nb
2.00 · 22.2%
V
3.00 · 33.3%
H
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.2389
eV/atom
形成能
-0.0236
eV/atom
校正后总能量
-60.6666
eV
原始总能量
-60.6666
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8115
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_370_spg12

分解产物

V3H2 NbH

计算时间

2022-01-29 14:46:28.865739

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: agm003342017).

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 agm003342017
data_agm003342017
_cell_length_a     2.67903
_cell_length_b     4.75469
_cell_length_c     7.48506
_cell_angle_alpha  105.54153
_cell_angle_beta   90.00000
_cell_angle_gamma  106.36314
_cell_volume       87.84312
_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 0.29636 0.59272 0.19790 1.00000
  Nb2 Nb 0.70364 0.40728 0.80210 1.00000
  V1 V 0.40114 0.80229 0.59951 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.59886 0.19771 0.40049 1.00000
  H1 H 0.61903 0.23806 0.15196 1.00000
  H2 H 0.07798 0.15596 0.60986 1.00000
  H3 H 0.92202 0.84404 0.39014 1.00000
  H4 H 0.38097 0.76194 0.84804 1.00000
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