Zn3FeRh4

Alexandria ALEX

Alex-ID: agm017209015 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Zn3FeRh4

Alex-ID

agm017209015

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

109.72

Å³

晶胞参数 a

6.7419

晶胞参数 b

6.7419

晶胞参数 c

6.7419

α 角

143.11

β 角

143.11

γ 角

53.16

组成

元素组成（原子分数）

组成信息

化学式

Zn3FeRh4

3.00 · 37.5%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0100

eV/atom

形成能

-0.3210

eV/atom

校正后总能量

-44.2711

原始总能量

-44.2711

电子结构

间接带隙

0.0000

直接带隙

0.0016

费米能级态密度

5.3317

总磁矩

4.5115

μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Zn5FeRh6 Zn2FeRh3

计算时间

2024-12-26 12:19:09

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: agm017209015).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm017209015
data_agm017209015
_cell_length_a     6.74190
_cell_length_b     6.74190
_cell_length_c     6.74190
_cell_angle_alpha  143.11303
_cell_angle_beta   143.11303
_cell_angle_gamma  53.15571
_cell_volume       109.72144
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.74980 0.74980 0.00000 1.00000
  Zn3 Zn 0.25020 0.25020 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.87585 0.37585 0.50000 1.00000
  Rh2 Rh 0.12415 0.62415 0.50000 1.00000
  Rh3 Rh 0.62415 0.12415 0.50000 1.00000
  Rh4 Rh 0.37585 0.87585 0.50000 1.00000

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