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ErTiFe8Co3

Alexandria ALEX

Alex-ID: agm005246397 · 空间群: Imm2 (#44)

基础信息

化学式
ErTiFe8Co3
Alex-ID
agm005246397
元素数
4
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
166.36
ų
晶胞参数 a
6.3938
Å
晶胞参数 b
6.3938
Å
晶胞参数 c
6.3938
Å
α 角
136.80
°
β 角
97.85
°
γ 角
97.73
°

组成

元素组成(原子分数)
组成信息
化学式
ErTiFe8Co3
Er
1.00 · 7.7%
Ti
1.00 · 7.7%
Fe
8.00 · 61.5%
Co
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0345
eV/atom
形成能
-0.1048
eV/atom
校正后总能量
-102.8935
eV
原始总能量
-102.8935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
11.7457
总磁矩
19.7485
μB

其他信息

原型 ID

ABC3D8_52_spg44

分解产物

Er3Fe2Co7 ErTi2Fe9 TiFe2 Fe2Co

计算时间

2023-05-06 14:49:30.676079

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: agm005246397).

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 agm005246397
data_agm005246397
_cell_length_a     6.39379
_cell_length_b     6.39379
_cell_length_c     6.39379
_cell_angle_alpha  136.79972
_cell_angle_beta   97.85036
_cell_angle_gamma  97.72672
_cell_volume       166.36367
_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
  Er1 Er 0.00492 0.00492 0.00000 1.00000
  Ti1 Ti 0.62305 0.62305 0.00000 1.00000
  Fe1 Fe 0.23357 0.73357 0.50000 1.00000
  Fe2 Fe 0.77440 0.27440 0.50000 1.00000
  Fe3 Fe 0.78423 0.49999 0.28425 1.00000
  Fe4 Fe 0.21574 0.49999 0.71575 1.00000
  Fe5 Fe 0.50107 0.50264 0.49939 1.00000
  Fe6 Fe 0.50107 0.00167 0.99842 1.00000
  Fe7 Fe 0.00325 0.50264 0.00158 1.00000
  Fe8 Fe 0.00325 0.00167 0.50061 1.00000
  Co1 Co 0.34953 0.34953 0.00000 1.00000
  Co2 Co 0.36029 0.00296 0.35733 1.00000
  Co3 Co 0.64564 0.00296 0.64267 1.00000
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