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Zr(GaFe)3

Alexandria ALEX

Alex-ID: agm005404233 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Zr(GaFe)3
Alex-ID
agm005404233
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
264.48
ų
晶胞参数 a
6.4190
Å
晶胞参数 b
6.4190
Å
晶胞参数 c
6.4190
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr(GaFe)3
Ga
6.00 · 42.9%
Zr
2.00 · 14.3%
Fe
6.00 · 42.9%

能量与稳定性

凸包上方能量
1.0662
eV/atom
形成能
0.7267
eV/atom
校正后总能量
-75.8741
eV
原始总能量
-75.8741
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
21.5405
总磁矩
11.1938
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

Zr2Ga3 Zr(GaFe)6 Zr2GaFe3

计算时间

2022-10-03 09:16:50

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: agm005404233).

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 agm005404233
data_agm005404233
_cell_length_a     6.41899
_cell_length_b     6.41899
_cell_length_c     6.41899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.48487
_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
  Ga1 Ga 0.25000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.25000 1.00000
  Ga3 Ga 0.50000 0.75000 0.00000 1.00000
  Ga4 Ga 0.75000 0.00000 0.50000 1.00000
  Ga5 Ga 0.00000 0.50000 0.75000 1.00000
  Ga6 Ga 0.50000 0.25000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.25000 0.50000 1.00000
  Fe2 Fe 0.00000 0.75000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.75000 1.00000
  Fe4 Fe 0.75000 0.50000 0.00000 1.00000
  Fe5 Fe 0.50000 0.00000 0.25000 1.00000
  Fe6 Fe 0.25000 0.50000 0.00000 1.00000
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