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Fe3NiRh2

Alexandria ALEX

Alex-ID: agm017283750 · 空间群: P2_1/m (#11)

基础信息

化学式
Fe3NiRh2
Alex-ID
agm017283750
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
153.21
ų
晶胞参数 a
5.2474
Å
晶胞参数 b
3.7183
Å
晶胞参数 c
7.8525
Å
α 角
90.00
°
β 角
89.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Fe3NiRh2
Fe
6.00 · 50.0%
Ni
2.00 · 16.7%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0562
eV/atom
形成能
-0.0045
eV/atom
校正后总能量
-91.8040
eV
原始总能量
-91.8040
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
14.9881
总磁矩
20.0628
μB

其他信息

原型 ID

AB2C3_896_spg11

分解产物

Fe4Rh3 FeNi3

计算时间

2025-04-14 01:11:10

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: agm017283750).

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 agm017283750
data_agm017283750
_cell_length_a     5.24741
_cell_length_b     3.71834
_cell_length_c     7.85245
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97273
_cell_angle_gamma  90.00000
_cell_volume       153.21437
_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
  Fe1 Fe 0.62620 0.75000 0.41627 1.00000
  Fe2 Fe 0.37380 0.25000 0.58373 1.00000
  Fe3 Fe 0.11196 0.75000 0.75011 1.00000
  Fe4 Fe 0.88804 0.25000 0.24989 1.00000
  Fe5 Fe 0.86108 0.25000 0.91099 1.00000
  Fe6 Fe 0.13892 0.75000 0.08901 1.00000
  Ni1 Ni 0.38854 0.25000 0.25106 1.00000
  Ni2 Ni 0.61146 0.75000 0.74894 1.00000
  Rh1 Rh 0.86527 0.25000 0.58628 1.00000
  Rh2 Rh 0.13473 0.75000 0.41372 1.00000
  Rh3 Rh 0.64110 0.75000 0.08323 1.00000
  Rh4 Rh 0.35890 0.25000 0.91677 1.00000
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