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Ac5(NiH)2

Alexandria ALEX

Alex-ID: agm007330189 · 空间群: Ima2 (#46)

基础信息

化学式
Ac5(NiH)2
Alex-ID
agm007330189
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
515.02
ų
晶胞参数 a
10.6673
Å
晶胞参数 b
10.6673
Å
晶胞参数 c
10.6673
Å
α 角
142.29
°
β 角
135.54
°
γ 角
59.68
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5(NiH)2
Ac
10.00 · 55.6%
Ni
4.00 · 22.2%
H
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1041
eV/atom
形成能
-0.2442
eV/atom
校正后总能量
-81.5737
eV
原始总能量
-81.5737
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0275
eV
费米能级态密度
18.1476
总磁矩
0.0008
μB

其他信息

原型 ID

A2B2C5_645_spg46

分解产物

Ac2Ni AcH2

计算时间

2024-03-11 04:34:02.025409

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: agm007330189).

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 agm007330189
data_agm007330189
_cell_length_a     10.66735
_cell_length_b     10.66735
_cell_length_c     10.66735
_cell_angle_alpha  142.28637
_cell_angle_beta   135.53660
_cell_angle_gamma  59.68351
_cell_volume       515.02051
_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 0.16935 0.67007 0.97330 1.00000
  Ac2 Ac 0.30322 0.32993 0.49927 1.00000
  Ac3 Ac 0.66935 0.69605 0.49927 1.00000
  Ac4 Ac 0.80322 0.30395 0.97330 1.00000
  Ac5 Ac 0.15275 0.91652 0.78169 1.00000
  Ac6 Ac 0.86517 0.08348 0.23623 1.00000
  Ac7 Ac 0.65275 0.87106 0.23623 1.00000
  Ac8 Ac 0.36517 0.12894 0.78169 1.00000
  Ac9 Ac 0.21387 0.55195 0.26582 1.00000
  Ac10 Ac 0.71387 0.44805 0.66192 1.00000
  Ni1 Ni 0.99599 0.00000 0.99599 1.00000
  Ni2 Ni 0.49599 0.50000 0.99599 1.00000
  Ni3 Ni 0.00837 0.18878 0.69714 1.00000
  Ni4 Ni 0.50837 0.81122 0.81959 1.00000
  H1 H 0.59810 0.20711 0.56430 1.00000
  H2 H 0.35719 0.79289 0.39099 1.00000
  H3 H 0.09810 0.53380 0.39099 1.00000
  H4 H 0.85719 0.46620 0.56430 1.00000
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