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Zr3InFe8

Alexandria ALEX

Alex-ID: agm005991920 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Zr3InFe8
Alex-ID
agm005991920
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
172.86
ų
晶胞参数 a
4.9598
Å
晶胞参数 b
4.9598
Å
晶胞参数 c
8.6044
Å
α 角
73.25
°
β 角
73.25
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3InFe8
Zr
3.00 · 25.0%
In
1.00 · 8.3%
Fe
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2303
eV/atom
校正后总能量
-98.8786
eV
原始总能量
-98.8786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0189
eV
费米能级态密度
8.1830
总磁矩
13.0757
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

Zr3InFe8

计算时间

2023-09-08 01:19:12.112393

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: agm005991920).

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 agm005991920
data_agm005991920
_cell_length_a     4.95979
_cell_length_b     4.95979
_cell_length_c     8.60440
_cell_angle_alpha  73.24903
_cell_angle_beta   73.24905
_cell_angle_gamma  60.00001
_cell_volume       172.85738
_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
  Zr1 Zr 0.37547 0.37547 0.87358 1.00000
  Zr2 Zr 0.99792 0.99792 0.00625 1.00000
  Zr3 Zr 0.50164 0.50164 0.49508 1.00000
  In1 In 0.87415 0.87415 0.37754 1.00000
  Fe1 Fe 0.93891 0.43748 0.18613 1.00000
  Fe2 Fe 0.43713 0.93733 0.68822 1.00000
  Fe3 Fe 0.43748 0.43748 0.18613 1.00000
  Fe4 Fe 0.93733 0.93733 0.68822 1.00000
  Fe5 Fe 0.18745 0.18745 0.43764 1.00000
  Fe6 Fe 0.68771 0.68771 0.93686 1.00000
  Fe7 Fe 0.43748 0.93891 0.18613 1.00000
  Fe8 Fe 0.93733 0.43713 0.68822 1.00000
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