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PaIn(NiH4)2

Alexandria ALEX

Alex-ID: agm007478434 · 空间群: P-1 (#2)

基础信息

化学式
PaIn(NiH4)2
Alex-ID
agm007478434
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
105.46
ų
晶胞参数 a
4.2690
Å
晶胞参数 b
4.3750
Å
晶胞参数 c
6.6511
Å
α 角
80.08
°
β 角
73.96
°
γ 角
62.19
°

组成

元素组成(原子分数)
组成信息
化学式
PaIn(NiH4)2
Pa
1.00 · 8.3%
In
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1357
eV/atom
形成能
-0.1370
eV/atom
校正后总能量
-51.3984
eV
原始总能量
-51.3984
eV

电子结构

间接带隙
0.0059
eV
直接带隙
0.2712
eV
费米能级态密度
2.1912
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_37_spg148

分解产物

Pa(NiH3)2 InH2

计算时间

2024-10-14 16:55:41.610180

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: agm007478434).

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 agm007478434
data_agm007478434
_cell_length_a     4.26898
_cell_length_b     4.37502
_cell_length_c     6.65109
_cell_angle_alpha  80.08395
_cell_angle_beta   73.96126
_cell_angle_gamma  62.18570
_cell_volume       105.45598
_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
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.45248 0.84347 0.24921 1.00000
  Ni2 Ni 0.54752 0.15653 0.75079 1.00000
  H1 H 0.16143 0.46840 0.80479 1.00000
  H2 H 0.63903 0.76661 0.79181 1.00000
  H3 H 0.83857 0.53160 0.19521 1.00000
  H4 H 0.36097 0.23339 0.20819 1.00000
  H5 H 0.33973 0.58605 0.18833 1.00000
  H6 H 0.66027 0.41395 0.81167 1.00000
  H7 H 0.32269 0.84072 0.49974 1.00000
  H8 H 0.67731 0.15928 0.50026 1.00000
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