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NiAsH

Alexandria ALEX

Alex-ID: agm005689346 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
NiAsH
Alex-ID
agm005689346
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
136.60
ų
晶胞参数 a
7.3111
Å
晶胞参数 b
5.4019
Å
晶胞参数 c
3.5581
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.56
°

组成

元素组成（原子分数）
组成信息
化学式
NiAsH
Ni
4.00 · 33.3%
As
4.00 · 33.3%
H
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1990
eV/atom
形成能
-0.0128
eV/atom
校正后总能量
-54.8463
eV
原始总能量
-54.8463
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0410
eV
费米能级态密度
5.1104
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10897_spg14

分解产物

AsH9 Ni11As8 NiAs2

计算时间

2023-06-17 15:47:43.179854

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: agm005689346).

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 agm005689346
data_agm005689346
_cell_length_a     7.31107
_cell_length_b     5.40185
_cell_length_c     3.55806
_cell_angle_alpha  90.00117
_cell_angle_beta   89.99952
_cell_angle_gamma  103.56403
_cell_volume       136.60037
_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 0.85462 0.60260 0.44051 1.00000
  Ni2 Ni 0.14538 0.39740 0.55949 1.00000
  Ni3 Ni 0.14537 0.89739 0.94051 1.00000
  Ni4 Ni 0.85463 0.10261 0.05949 1.00000
  As1 As 0.34330 0.61012 0.05373 1.00000
  As2 As 0.65670 0.88989 0.55373 1.00000
  As3 As 0.34330 0.11011 0.44627 1.00000
  As4 As 0.65670 0.38988 0.94627 1.00000
  H1 H 0.04160 0.62870 0.71003 1.00000
  H2 H 0.95839 0.87129 0.21003 1.00000
  H3 H 0.04161 0.12871 0.78997 1.00000
  H4 H 0.95840 0.37130 0.28997 1.00000
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