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ZrGa6Fe5Co

Alexandria ALEX

Alex-ID: agm005268554 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
ZrGa6Fe5Co
Alex-ID
agm005268554
元素数
4
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
181.65
ų
晶胞参数 a
6.5098
Å
晶胞参数 b
6.5098
Å
晶胞参数 c
6.5098
Å
α 角
134.37
°
β 角
100.36
°
γ 角
96.94
°

组成

元素组成（原子分数）
组成信息
化学式
ZrGa6Fe5Co
Zr
1.00 · 7.7%
Ga
6.00 · 46.2%
Fe
5.00 · 38.5%
Co
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.2547
eV/atom
形成能
-0.0538
eV/atom
校正后总能量
-76.8601
eV
原始总能量
-76.8601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
8.9364
总磁矩
11.9849
μB

其他信息

原型 ID

ABC5D6_29_spg44

分解产物

GaCo Zr(GaFe)6 GaFeCo2 ZrGa2Co

计算时间

2023-05-06 13:20:59.896735

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: agm005268554).

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 agm005268554
data_agm005268554
_cell_length_a     6.50978
_cell_length_b     6.50978
_cell_length_c     6.50978
_cell_angle_alpha  134.37443
_cell_angle_beta   100.36102
_cell_angle_gamma  96.93860
_cell_volume       181.65132
_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 0.99426 0.99426 0.00000 1.00000
  Ga1 Ga 0.50478 0.50114 0.50719 1.00000
  Ga2 Ga 0.50478 0.99758 0.00364 1.00000
  Ga3 Ga 0.99394 0.50114 0.99636 1.00000
  Ga4 Ga 0.99394 0.99758 0.49281 1.00000
  Ga5 Ga 0.80155 0.50086 0.30068 1.00000
  Ga6 Ga 0.20018 0.50086 0.69932 1.00000
  Fe1 Fe 0.35822 0.35822 0.00000 1.00000
  Fe2 Fe 0.36400 0.00077 0.36323 1.00000
  Fe3 Fe 0.63753 0.00077 0.63677 1.00000
  Fe4 Fe 0.23600 0.73600 0.50000 1.00000
  Fe5 Fe 0.78068 0.28068 0.50000 1.00000
  Co1 Co 0.63015 0.63015 0.00000 1.00000
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