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MnNiH5Rh

Alexandria ALEX

Alex-ID: agm006830984 · 空间群: C2/c (#15)

基础信息

化学式
MnNiH5Rh
Alex-ID
agm006830984
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
122.48
ų
晶胞参数 a
4.6191
Å
晶胞参数 b
4.6223
Å
晶胞参数 c
5.8018
Å
α 角
94.03
°
β 角
86.21
°
γ 角
96.85
°

组成

元素组成(原子分数)
组成信息
化学式
MnNiH5Rh
Mn
2.00 · 12.5%
Ni
2.00 · 12.5%
H
10.00 · 62.5%
Rh
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0655
eV/atom
形成能
-0.0434
eV/atom
校正后总能量
-77.7014
eV
原始总能量
-77.7014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0308
eV
费米能级态密度
3.3668
总磁矩
8.9738
μB

其他信息

原型 ID

ABCD5_239_spg15

分解产物

MnH2 MnNi4H5 MnH3Rh2 H8Rh3

计算时间

2024-03-26 04:46:40.472022

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: agm006830984).

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 agm006830984
data_agm006830984
_cell_length_a     4.61909
_cell_length_b     4.62233
_cell_length_c     5.80181
_cell_angle_alpha  94.03276
_cell_angle_beta   86.20627
_cell_angle_gamma  96.84783
_cell_volume       122.47713
_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
  Mn1 Mn 0.50001 0.50003 0.50000 1.00000
  Mn2 Mn 0.99999 0.99999 0.99999 1.00000
  Ni1 Ni 0.48266 0.98271 0.25048 1.00000
  Ni2 Ni 0.51732 0.01729 0.74953 1.00000
  H1 H 0.74910 0.25133 0.24944 1.00000
  H2 H 0.25094 0.74862 0.75052 1.00000
  H3 H 0.26980 0.25805 0.24780 1.00000
  H4 H 0.73024 0.74199 0.75228 1.00000
  H5 H 0.75900 0.77149 0.25215 1.00000
  H6 H 0.24097 0.22848 0.74787 1.00000
  H7 H 0.23928 0.79326 0.42366 1.00000
  H8 H 0.76066 0.20674 0.57632 1.00000
  H9 H 0.29237 0.73805 0.07722 1.00000
  H10 H 0.70765 0.26199 0.92276 1.00000
  Rh1 Rh 0.03385 0.53442 0.25005 1.00000
  Rh2 Rh 0.96616 0.46557 0.74993 1.00000
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