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NbH8Pt3

Alexandria ALEX

Alex-ID: agm007158029 · 空间群: P-1 (#2)

基础信息

化学式
NbH8Pt3
Alex-ID
agm007158029
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
115.76
ų
晶胞参数 a
4.6101
Å
晶胞参数 b
5.0074
Å
晶胞参数 c
5.6252
Å
α 角
89.12
°
β 角
91.49
°
γ 角
63.14
°

组成

元素组成(原子分数)
组成信息
化学式
NbH8Pt3
Nb
1.00 · 8.3%
H
8.00 · 66.7%
Pt
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1353
eV/atom
形成能
-0.0785
eV/atom
校正后总能量
-55.1932
eV
原始总能量
-55.1932
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
3.5742
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_3_spg164

分解产物

NbPt3 H2

计算时间

2024-01-28 16:50:19.442180

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: agm007158029).

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 agm007158029
data_agm007158029
_cell_length_a     4.61014
_cell_length_b     5.00743
_cell_length_c     5.62518
_cell_angle_alpha  89.11752
_cell_angle_beta   91.48516
_cell_angle_gamma  63.14044
_cell_volume       115.75536
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.47993 0.16609 0.37577 1.00000
  H2 H 0.84893 0.82343 0.20756 1.00000
  H3 H 0.52007 0.83391 0.62423 1.00000
  H4 H 0.32880 0.81520 0.20936 1.00000
  H5 H 0.67120 0.18480 0.79064 1.00000
  H6 H 0.87749 0.29602 0.19564 1.00000
  H7 H 0.12251 0.70398 0.80436 1.00000
  H8 H 0.15107 0.17657 0.79244 1.00000
  Pt1 Pt 0.68735 0.62196 0.40379 1.00000
  Pt2 Pt 0.31265 0.37804 0.59621 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
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