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Ni2AsH

Alexandria ALEX

Alex-ID: agm002836331 · 空间群: I-42d (#122)

基础信息

化学式
Ni2AsH
Alex-ID
agm002836331
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
89.84
ų
晶胞参数 a
4.6179
Å
晶胞参数 b
4.6179
Å
晶胞参数 c
5.3303
Å
α 角
64.33
°
β 角
64.33
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2AsH
Ni
4.00 · 50.0%
As
2.00 · 25.0%
H
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1449
eV/atom
形成能
-0.0735
eV/atom
校正后总能量
-39.5019
eV
原始总能量
-39.5019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0538
eV
费米能级态密度
3.6568
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7_spg122

分解产物

Ni3H4 Ni11As8 NiH4

计算时间

2016-12-30 00:33:21

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: agm002836331).

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 agm002836331
data_agm002836331
_cell_length_a     4.61792
_cell_length_b     4.61792
_cell_length_c     5.33027
_cell_angle_alpha  64.33056
_cell_angle_beta   64.33056
_cell_angle_gamma  90.00000
_cell_volume       89.84265
_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
  Ni1 Ni 0.50161 0.12500 0.25000 1.00000
  Ni2 Ni 0.24839 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.49839 0.75000 1.00000
  Ni4 Ni 0.87500 0.75161 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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