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Fe2CoNi3

Alexandria ALEX

Alex-ID: agm036336950 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
Fe2CoNi3
Alex-ID
agm036336950
元素数
3
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
134.23
ų
晶胞参数 a
3.5664
Å
晶胞参数 b
5.0242
Å
晶胞参数 c
7.4911
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
Fe2CoNi3
Fe
4.00 · 33.3%
Co
2.00 · 16.7%
Ni
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-0.0518
eV/atom
校正后总能量
-83.4228
eV
原始总能量
-83.4228
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
7.9576
总磁矩
17.8360
μB

其他信息

原型 ID

AB2C3_912_spg51

分解产物

Fe2CoNi5 Fe4Co3 FeNi3

计算时间

2025-04-13 20:34:25

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: agm036336950).

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 agm036336950
data_agm036336950
_cell_length_a     3.56639
_cell_length_b     5.02423
_cell_length_c     7.49113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.22888
_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
  Fe1 Fe 0.50000 0.63290 0.16600 1.00000
  Fe2 Fe 0.50000 0.13290 0.83400 1.00000
  Fe3 Fe 0.00000 0.36469 0.34152 1.00000
  Fe4 Fe 0.00000 0.86469 0.65848 1.00000
  Co1 Co 0.50000 0.62100 0.49944 1.00000
  Co2 Co 0.50000 0.12100 0.50056 1.00000
  Ni1 Ni 0.00000 0.38002 0.00397 1.00000
  Ni2 Ni 0.00000 0.88002 0.99603 1.00000
  Ni3 Ni 0.50000 0.62827 0.83268 1.00000
  Ni4 Ni 0.50000 0.12827 0.16732 1.00000
  Ni5 Ni 0.00000 0.37297 0.67039 1.00000
  Ni6 Ni 0.00000 0.87297 0.32961 1.00000
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