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Nb(VH)3

Alexandria ALEX

Alex-ID: agm003548748 · 空间群: R-3 (#148)

基础信息

化学式
Nb(VH)3
Alex-ID
agm003548748
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
140.52
ų
晶胞参数 a
4.9603
Å
晶胞参数 b
4.9603
Å
晶胞参数 c
7.1895
Å
α 角
69.82
°
β 角
69.82
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nb(VH)3
Nb
2.00 · 14.3%
V
6.00 · 42.9%
H
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2375
eV/atom
形成能
-0.0133
eV/atom
校正后总能量
-94.4753
eV
原始总能量
-94.4753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
12.9245
总磁矩
-0.0027
μB

其他信息

原型 ID

AB3C3_345_spg148

分解产物

V3H2 NbH

计算时间

2022-03-24 17:38:42.372176

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: agm003548748).

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 agm003548748
data_agm003548748
_cell_length_a     4.96032
_cell_length_b     4.96032
_cell_length_c     7.18947
_cell_angle_alpha  69.81996
_cell_angle_beta   69.81996
_cell_angle_gamma  60.00000
_cell_volume       140.51726
_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 0.33388 0.33388 0.99836 1.00000
  Nb2 Nb 0.66612 0.66612 0.00164 1.00000
  V1 V 0.43992 0.79268 0.65004 1.00000
  V2 V 0.79268 0.11736 0.65004 1.00000
  V3 V 0.11736 0.43992 0.65004 1.00000
  V4 V 0.88264 0.56008 0.34996 1.00000
  V5 V 0.20732 0.88264 0.34996 1.00000
  V6 V 0.56008 0.20732 0.34996 1.00000
  H1 H 0.27912 0.59422 0.18732 1.00000
  H2 H 0.93935 0.27912 0.18732 1.00000
  H3 H 0.59422 0.93935 0.18732 1.00000
  H4 H 0.40578 0.06065 0.81268 1.00000
  H5 H 0.06065 0.72088 0.81268 1.00000
  H6 H 0.72088 0.40578 0.81268 1.00000
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