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Nb4VH15

Alexandria ALEX

Alex-ID: agm095366197 · 空间群: P4/mmm (#123)

基础信息

化学式
Nb4VH15
Alex-ID
agm095366197
元素数
3
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
128.55
ų
晶胞参数 a
2.9379
Å
晶胞参数 b
2.9379
Å
晶胞参数 c
14.8938
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
Nb4VH15
Nb
4.00 · 20.0%
V
1.00 · 5.0%
H
15.00 · 75.0%

能量与稳定性

凸包上方能量
0.2025
eV/atom
形成能
-0.0425
eV/atom
校正后总能量
-98.8444
eV
原始总能量
-98.8444
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
7.1296
总磁矩
2.0722
μB

其他信息

原型 ID

AB4C15_20_spg47

分解产物

NbH2 VH2 H2

计算时间

2025-05-26 18:08:36

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: agm095366197).

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 agm095366197
data_agm095366197
_cell_length_a     2.93786
_cell_length_b     2.93786
_cell_length_c     14.89380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00012
_cell_volume       128.54902
_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 0.99692 0.00308 0.80877 1.00000
  Nb2 Nb 0.99692 0.00308 0.19123 1.00000
  Nb3 Nb 0.99604 0.00396 0.60255 1.00000
  Nb4 Nb 0.99604 0.00396 0.39745 1.00000
  V1 V 0.99828 0.00172 0.00000 1.00000
  H1 H 0.49736 0.00293 0.91000 1.00000
  H2 H 0.49736 0.00293 0.09000 1.00000
  H3 H 0.99707 0.50264 0.91000 1.00000
  H4 H 0.99707 0.50264 0.09000 1.00000
  H5 H 0.49650 0.00360 0.70664 1.00000
  H6 H 0.49650 0.00360 0.29336 1.00000
  H7 H 0.99640 0.50350 0.70664 1.00000
  H8 H 0.99640 0.50350 0.29336 1.00000
  H9 H 0.49548 0.00453 0.50000 1.00000
  H10 H 0.99547 0.50452 0.50000 1.00000
  H11 H 0.49685 0.50315 0.80852 1.00000
  H12 H 0.49685 0.50315 0.19148 1.00000
  H13 H 0.49587 0.50413 0.60302 1.00000
  H14 H 0.49587 0.50413 0.39698 1.00000
  H15 H 0.49580 0.50420 0.00000 1.00000
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