NbH4

Alexandria ALEX

Alex-ID: agm090111706 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NbH4

Alex-ID

agm090111706

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

239.75

Å³

晶胞参数 a

5.7006

晶胞参数 b

5.6275

晶胞参数 c

9.7508

α 角

62.51

β 角

69.49

γ 角

61.15

组成

元素组成（原子分数）

组成信息

化学式

NbH4

6.00 · 20.0%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.1353

eV/atom

形成能

-0.0641

eV/atom

校正后总能量

-140.0947

原始总能量

-140.0947

电子结构

间接带隙

0.0000

直接带隙

0.0492

费米能级态密度

5.2127

总磁矩

0.0000

μB

其他信息

原型 ID

AB4_2583_spg1

分解产物

NbH2 H2

计算时间

2025-05-28 20:11:22

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: agm090111706).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm090111706
data_agm090111706
_cell_length_a     5.70065
_cell_length_b     5.62748
_cell_length_c     9.75083
_cell_angle_alpha  62.50899
_cell_angle_beta   69.49304
_cell_angle_gamma  61.15191
_cell_volume       239.75255
_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 0.10561 0.15009 0.91278 1.00000
  Nb2 Nb 0.52407 0.03408 0.59585 1.00000
  Nb3 Nb 0.18069 0.68509 0.62419 1.00000
  Nb4 Nb 0.44735 0.48421 0.91310 1.00000
  Nb5 Nb 0.86508 0.36640 0.59682 1.00000
  Nb6 Nb 0.78204 0.82177 0.90619 1.00000
  H1 H 0.64542 0.66123 0.15797 1.00000
  H2 H 0.42287 0.75836 0.99653 1.00000
  H3 H 0.59884 0.17412 0.38696 1.00000
  H4 H 0.09442 0.76131 0.98712 1.00000
  H5 H 0.00952 0.04267 0.77080 1.00000
  H6 H 0.61453 0.27068 0.77476 1.00000
  H7 H 0.54717 0.41317 0.53121 1.00000
  H8 H 0.88502 0.07435 0.52946 1.00000
  H9 H 0.75305 0.09228 0.99823 1.00000
  H10 H 0.76387 0.42702 0.98764 1.00000
  H11 H 0.05260 0.02605 0.12206 1.00000
  H12 H 0.32486 0.78322 0.73248 1.00000
  H13 H 0.53877 0.75949 0.51609 1.00000
  H14 H 0.79834 0.60191 0.16237 1.00000
  H15 H 0.36803 0.34458 0.12180 1.00000
  H16 H 0.87806 0.75188 0.52747 1.00000
  H17 H 0.65367 0.74463 0.77987 1.00000
  H18 H 0.91499 0.49743 0.38731 1.00000
  H19 H 0.21510 0.43541 0.51410 1.00000
  H20 H 0.20861 0.08538 0.52386 1.00000
  H21 H 0.41660 0.10763 0.98529 1.00000
  H22 H 0.09297 0.43689 0.98015 1.00000
  H23 H 0.34954 0.24859 0.73518 1.00000
  H24 H 0.94832 0.46005 0.74237 1.00000

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