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NdNi2H7

Alexandria ALEX

Alex-ID: agm006199792 · 空间群: C2/m (#12)

基础信息

化学式
NdNi2H7
Alex-ID
agm006199792
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
78.60
ų
晶胞参数 a
8.5677
Å
晶胞参数 b
7.6949
Å
晶胞参数 c
7.4438
Å
α 角
33.87
°
β 角
23.58
°
γ 角
23.64
°

组成

元素组成(原子分数)
组成信息
化学式
NdNi2H7
Ni
2.00 · 20.0%
Nd
1.00 · 10.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.3350
eV/atom
形成能
-0.0904
eV/atom
校正后总能量
-39.9222
eV
原始总能量
-39.9222
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0392
eV
费米能级态密度
3.2912
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_809_spg12

分解产物

Nd(NiH3)2 H2

计算时间

2023-11-24 14:52:06

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: agm006199792).

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 agm006199792
data_agm006199792
_cell_length_a     8.56772
_cell_length_b     7.69486
_cell_length_c     7.44385
_cell_angle_alpha  33.86913
_cell_angle_beta   23.58004
_cell_angle_gamma  23.64381
_cell_volume       78.60140
_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 0.70217 0.76874 0.82389 1.00000
  Ni2 Ni 0.29783 0.23126 0.17611 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.24978 0.72551 0.27388 1.00000
  H3 H 0.49111 0.74417 0.27599 1.00000
  H4 H 0.50889 0.25583 0.72401 1.00000
  H5 H 0.74899 0.77534 0.22806 1.00000
  H6 H 0.25101 0.22466 0.77194 1.00000
  H7 H 0.75022 0.27449 0.72612 1.00000
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