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ZnFe4Ni2RhO12

Alexandria ALEX

Alex-ID: agm010418082 · 空间群: P1 (#1)

基础信息

化学式
ZnFe4Ni2RhO12
Alex-ID
agm010418082
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
206.33
ų
晶胞参数 a
5.0983
Å
晶胞参数 b
5.4346
Å
晶胞参数 c
9.0454
Å
α 角
69.91
°
β 角
106.29
°
γ 角
117.62
°

组成

元素组成(原子分数)
组成信息
化学式
ZnFe4Ni2RhO12
Zn
1.00 · 5.0%
Fe
4.00 · 20.0%
Ni
2.00 · 10.0%
Rh
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1288
eV/atom
形成能
-1.3536
eV/atom
校正后总能量
-140.6191
eV
原始总能量
-116.9316
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0394
eV
费米能级态密度
5.2421
总磁矩
16.9933
μB

其他信息

原型 ID

ABC2D4E12_55_spg1

分解产物

Fe3Ni3O8 Zn3Ni4(RhO6)2 NiO8 Fe2O3 RhO2

计算时间

2024-05-30 19:54:16.422138

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: agm010418082).

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 agm010418082
data_agm010418082
_cell_length_a     5.09827
_cell_length_b     5.43465
_cell_length_c     9.04539
_cell_angle_alpha  69.91378
_cell_angle_beta   106.28524
_cell_angle_gamma  117.62376
_cell_volume       206.32587
_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
  Zn1 Zn 0.94826 0.60748 0.31019 1.00000
  Fe1 Fe 0.26902 0.12862 0.42190 1.00000
  Fe2 Fe 0.77856 0.61898 0.92552 1.00000
  Fe3 Fe 0.23538 0.39627 0.07697 1.00000
  Fe4 Fe 0.71526 0.85705 0.57028 1.00000
  Ni1 Ni 0.47887 0.11149 0.83333 1.00000
  Ni2 Ni 0.53028 0.89398 0.17622 1.00000
  Rh1 Rh 0.02330 0.35947 0.67762 1.00000
  O1 O 0.78284 0.52080 0.72354 1.00000
  O2 O 0.28246 0.06028 0.21628 1.00000
  O3 O 0.27893 0.71685 0.53614 1.00000
  O4 O 0.79626 0.24348 0.02786 1.00000
  O5 O 0.31857 0.37352 0.87995 1.00000
  O6 O 0.82441 0.87667 0.37976 1.00000
  O7 O 0.73147 0.96408 0.77968 1.00000
  O8 O 0.23134 0.47719 0.27453 1.00000
  O9 O 0.21146 0.76513 0.97371 1.00000
  O10 O 0.71869 0.26551 0.48033 1.00000
  O11 O 0.18288 0.12549 0.62823 1.00000
  O12 O 0.66176 0.63766 0.10796 1.00000
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