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NbH4

Alexandria ALEX

Alex-ID: agm071002880 · 空间群: P1 (#1)

基础信息

化学式
NbH4
Alex-ID
agm071002880
元素数
2
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
102.76
ų
晶胞参数 a
3.2702
Å
晶胞参数 b
5.3407
Å
晶胞参数 c
6.4074
Å
α 角
91.59
°
β 角
104.18
°
γ 角
107.65
°

组成

元素组成(原子分数)
组成信息
化学式
NbH4
Nb
3.00 · 20.0%
H
12.00 · 80.0%

能量与稳定性

凸包上方能量
0.1161
eV/atom
形成能
-0.0833
eV/atom
校正后总能量
-70.3353
eV
原始总能量
-70.3353
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
3.9100
总磁矩
0.0001
μB

其他信息

原型 ID

AB4_2187_spg1

分解产物

NbH2 H2

计算时间

2025-04-28 22:08:23

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: agm071002880).

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 agm071002880
data_agm071002880
_cell_length_a     3.27018
_cell_length_b     5.34067
_cell_length_c     6.40737
_cell_angle_alpha  91.58557
_cell_angle_beta   104.17690
_cell_angle_gamma  107.64710
_cell_volume       102.75971
_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 0.93213 0.00258 0.66682 1.00000
  Nb2 Nb 0.38855 0.60610 0.98185 1.00000
  Nb3 Nb 0.08224 0.54364 0.41307 1.00000
  H1 H 0.72349 0.98350 0.09182 1.00000
  H2 H 0.92944 0.76448 0.90108 1.00000
  H3 H 0.32666 0.93581 0.46567 1.00000
  H4 H 0.33914 0.76283 0.70733 1.00000
  H5 H 0.55842 0.16056 0.75866 1.00000
  H6 H 0.91360 0.16469 0.40353 1.00000
  H7 H 0.62174 0.70299 0.30328 1.00000
  H8 H 0.52632 0.37850 0.45328 1.00000
  H9 H 0.17034 0.20942 0.94176 1.00000
  H10 H 0.49224 0.96036 0.12535 1.00000
  H11 H 0.13142 0.38837 0.68933 1.00000
  H12 H 0.86428 0.43618 0.09717 1.00000
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