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PrNbH6

Alexandria ALEX

Alex-ID: agm079774593 · 空间群: P1 (#1)

基础信息

化学式
PrNbH6
Alex-ID
agm079774593
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
70.70
ų
晶胞参数 a
5.3557
Å
晶胞参数 b
6.0818
Å
晶胞参数 c
3.8328
Å
α 角
85.82
°
β 角
81.86
°
γ 角
35.01
°

组成

元素组成(原子分数)
组成信息
化学式
PrNbH6
Pr
1.00 · 12.5%
Nb
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1153
eV/atom
形成能
-0.3298
eV/atom
校正后总能量
-36.9302
eV
原始总能量
-36.9302
eV

电子结构

间接带隙
0.0081
eV
直接带隙
0.2629
eV
费米能级态密度
0.9505
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_2232_spg1

分解产物

PrH3 NbH2 H2

计算时间

2025-06-26 02:55:56

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: agm079774593).

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 agm079774593
data_agm079774593
_cell_length_a     5.35571
_cell_length_b     6.08175
_cell_length_c     3.83276
_cell_angle_alpha  85.81631
_cell_angle_beta   81.86054
_cell_angle_gamma  35.01169
_cell_volume       70.70166
_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
  Pr1 Pr 0.84547 0.30538 0.35912 1.00000
  Nb1 Nb 0.75455 0.85663 0.78344 1.00000
  H1 H 0.82491 0.09877 0.88979 1.00000
  H2 H 0.08307 0.78193 0.40225 1.00000
  H3 H 0.37110 0.30661 0.54524 1.00000
  H4 H 0.64917 0.82602 0.34310 1.00000
  H5 H 0.22246 0.32415 0.02791 1.00000
  H6 H 0.49927 0.75051 0.89916 1.00000
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