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Ni(H2Rh)2

Alexandria ALEX

Alex-ID: agm006520522 · 空间群: Amm2 (#38)

基础信息

化学式
Ni(H2Rh)2
Alex-ID
agm006520522
元素数
3
位点数
14
空间群
Amm2 (#38)
晶系
orthorhombic
体积
109.11
ų
晶胞参数 a
4.9549
Å
晶胞参数 b
4.9549
Å
晶胞参数 c
8.1268
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.85
°

组成

元素组成(原子分数)
组成信息
化学式
Ni(H2Rh)2
Ni
2.00 · 14.3%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1081
eV/atom
形成能
0.0185
eV/atom
校正后总能量
-66.6326
eV
原始总能量
-66.6326
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0222
eV
费米能级态密度
9.9321
总磁矩
-0.0004
μB

其他信息

原型 ID

AB2C4_731_spg63

分解产物

H8Rh3 NiH Rh

计算时间

2024-02-27 18:05:22.560032

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: agm006520522).

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 agm006520522
data_agm006520522
_cell_length_a     4.95489
_cell_length_b     4.95489
_cell_length_c     8.12685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.84949
_cell_volume       109.10662
_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 0.60570 0.39430 0.50000 1.00000
  Ni2 Ni 0.46139 0.53861 0.00000 1.00000
  H1 H 0.98636 0.01364 0.12276 1.00000
  H2 H 0.98636 0.01364 0.87724 1.00000
  H3 H 0.08607 0.91393 0.37150 1.00000
  H4 H 0.08607 0.91393 0.62850 1.00000
  H5 H 0.79535 0.20465 0.50000 1.00000
  H6 H 0.28509 0.71491 0.00000 1.00000
  H7 H 0.29329 0.70671 0.33921 1.00000
  H8 H 0.29329 0.70671 0.66079 1.00000
  Rh1 Rh 0.17373 0.82627 0.82725 1.00000
  Rh2 Rh 0.90007 0.09993 0.32099 1.00000
  Rh3 Rh 0.17373 0.82627 0.17275 1.00000
  Rh4 Rh 0.90007 0.09993 0.67901 1.00000
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