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Pa2NiH7

Alexandria ALEX

Alex-ID: agm006200913 · 空间群: Cm (#8)

基础信息

化学式
Pa2NiH7
Alex-ID
agm006200913
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
96.78
ų
晶胞参数 a
4.3654
Å
晶胞参数 b
4.5120
Å
晶胞参数 c
6.1497
Å
α 角
110.95
°
β 角
90.00
°
γ 角
118.92
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2NiH7
H
7.00 · 70.0%
Pa
2.00 · 20.0%
Ni
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1400
eV/atom
形成能
-0.2881
eV/atom
校正后总能量
-50.3405
eV
原始总能量
-50.3405
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
5.8398
总磁矩
0.9817
μB

其他信息

原型 ID

AB2C7_782_spg2

分解产物

Pa(NiH3)2 Pa2Ni7 PaH3

计算时间

2023-11-25 01:49:40

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: agm006200913).

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 agm006200913
data_agm006200913
_cell_length_a     4.36536
_cell_length_b     4.51202
_cell_length_c     6.14975
_cell_angle_alpha  110.94934
_cell_angle_beta   89.99924
_cell_angle_gamma  118.91910
_cell_volume       96.77640
_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
  H1 H 0.21225 0.88370 0.13437 1.00000
  H2 H 0.64889 0.75672 0.90355 1.00000
  H3 H 0.16126 0.30456 0.64129 1.00000
  H4 H 0.21902 0.30731 0.11783 1.00000
  H5 H 0.67036 0.80040 0.60988 1.00000
  H6 H 0.62964 0.30723 0.11704 1.00000
  H7 H 0.68338 0.30429 0.64095 1.00000
  Pa1 Pa 0.21095 0.88157 0.76781 1.00000
  Pa2 Pa 0.74664 0.95256 0.30245 1.00000
  Ni1 Ni 0.05000 0.55905 0.23298 1.00000
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