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AcNiH

Alexandria ALEX

Alex-ID: agm005685024 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
AcNiH
Alex-ID
agm005685024
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
211.49
ų
晶胞参数 a
5.0301
Å
晶胞参数 b
3.7130
Å
晶胞参数 c
11.3236
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

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

能量与稳定性

凸包上方能量
0.1483
eV/atom
形成能
-0.3189
eV/atom
校正后总能量
-56.3550
eV
原始总能量
-56.3550
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0322
eV
费米能级态密度
5.3319
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_827_spg63

分解产物

AcNi2 AcH2

计算时间

2023-06-17 15:40:30.911865

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: agm005685024).

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 agm005685024
data_agm005685024
_cell_length_a     5.03013
_cell_length_b     3.71301
_cell_length_c     11.32363
_cell_angle_alpha  90.00039
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00014
_cell_volume       211.49083
_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
  Ac1 Ac 0.75000 0.50000 0.13243 1.00000
  Ac2 Ac 0.75000 0.00000 0.63242 1.00000
  Ac3 Ac 0.25000 0.50000 0.86757 1.00000
  Ac4 Ac 0.25000 1.00000 0.36758 1.00000
  Ni1 Ni 0.75000 0.49973 0.41793 1.00000
  Ni2 Ni 0.75000 0.00027 0.91793 1.00000
  Ni3 Ni 0.25000 0.99973 0.08207 1.00000
  Ni4 Ni 0.25000 0.50027 0.58207 1.00000
  H1 H 0.75000 0.00081 0.39897 1.00000
  H2 H 0.75000 0.49918 0.89897 1.00000
  H3 H 0.25000 0.50082 0.10103 1.00000
  H4 H 0.25000 0.99919 0.60103 1.00000
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