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NiH7Rh4

Alexandria ALEX

Alex-ID: agm007337406 · 空间群: Cm (#8)

基础信息

化学式
NiH7Rh4
Alex-ID
agm007337406
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
100.28
ų
晶胞参数 a
4.7988
Å
晶胞参数 b
4.7988
Å
晶胞参数 c
7.9362
Å
α 角
81.68
°
β 角
81.68
°
γ 角
33.72
°

组成

元素组成(原子分数)
组成信息
化学式
NiH7Rh4
Ni
1.00 · 8.3%
H
7.00 · 58.3%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1378
eV/atom
形成能
0.0515
eV/atom
校正后总能量
-57.2498
eV
原始总能量
-57.2498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
9.6517
总磁矩
-0.0028
μB

其他信息

原型 ID

AB4C7_908_spg8

分解产物

H8Rh3 NiH Rh

计算时间

2024-03-16 01:56:43.447184

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: agm007337406).

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 agm007337406
data_agm007337406
_cell_length_a     4.79883
_cell_length_b     4.79883
_cell_length_c     7.93617
_cell_angle_alpha  81.67789
_cell_angle_beta   81.67789
_cell_angle_gamma  33.71746
_cell_volume       100.28278
_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 0.98541 0.98541 0.02364 1.00000
  H1 H 0.12013 0.12013 0.35085 1.00000
  H2 H 0.85950 0.85950 0.68087 1.00000
  H3 H 0.90294 0.90294 0.43273 1.00000
  H4 H 0.08546 0.08546 0.59798 1.00000
  H5 H 0.85621 0.85621 0.21362 1.00000
  H6 H 0.52902 0.52902 0.90646 1.00000
  H7 H 0.20483 0.20483 0.74817 1.00000
  Rh1 Rh 0.48789 0.48789 0.68515 1.00000
  Rh2 Rh 0.49200 0.49200 0.32824 1.00000
  Rh3 Rh 0.24528 0.24528 0.16318 1.00000
  Rh4 Rh 0.73134 0.73134 0.86910 1.00000
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