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Nb3ReH12

Alexandria ALEX

Alex-ID: agm075890331 · 空间群: P1 (#1)

基础信息

化学式
Nb3ReH12
Alex-ID
agm075890331
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
116.50
ų
晶胞参数 a
4.9580
Å
晶胞参数 b
4.8742
Å
晶胞参数 c
6.0339
Å
α 角
88.08
°
β 角
113.02
°
γ 角
117.97
°

组成

元素组成(原子分数)
组成信息
化学式
Nb3ReH12
Nb
3.00 · 18.8%
Re
1.00 · 6.3%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1735
eV/atom
形成能
-0.0143
eV/atom
校正后总能量
-81.7625
eV
原始总能量
-81.7625
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2153
eV
费米能级态密度
2.5444
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_874_spg12

分解产物

Re8H NbH2 H2

计算时间

2025-05-28 18:09:04

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: agm075890331).

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 agm075890331
data_agm075890331
_cell_length_a     4.95801
_cell_length_b     4.87421
_cell_length_c     6.03391
_cell_angle_alpha  88.07633
_cell_angle_beta   113.01986
_cell_angle_gamma  117.97206
_cell_volume       116.49634
_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 0.57457 0.45134 0.39621 1.00000
  Nb2 Nb 0.82654 0.21121 0.15890 1.00000
  Nb3 Nb 0.32852 0.50906 0.83834 1.00000
  Re1 Re 0.06676 0.87157 0.93067 1.00000
  H1 H 0.40162 0.13733 0.84701 1.00000
  H2 H 0.19415 0.30813 0.49094 1.00000
  H3 H 0.76861 0.88997 0.35189 1.00000
  H4 H 0.64631 0.72685 0.68381 1.00000
  H5 H 0.78357 0.62409 0.06202 1.00000
  H6 H 0.49004 0.09660 0.55551 1.00000
  H7 H 0.59959 0.08105 0.47676 1.00000
  H8 H 0.04903 0.72238 0.65774 1.00000
  H9 H 0.98045 0.57500 0.36862 1.00000
  H10 H 0.91704 0.14286 0.83965 1.00000
  H11 H 0.22381 0.61207 0.11255 1.00000
  H12 H 0.14952 0.04033 0.22953 1.00000
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