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Fe2Co3

Alexandria ALEX

Alex-ID: agm005507912 · Space group: Fddd (#70)

Basic Information

Formula
Fe2Co3
Alex-ID
agm005507912
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
114.72
ų
Cell a
7.3108
Å
Cell b
6.4733
Å
Cell c
4.7124
Å
α angle
79.94
°
β angle
60.67
°
γ angle
39.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co3
Fe
4.00 · 40.0%
Co
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
0.0781
eV/atom
Corrected total energy
-75.8122
eV
Raw total energy
-75.8122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
9.8518
Total magnetisation
20.7765
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

FeCo Co

Computed at

2023-03-20 05:53:28.120486

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507912).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005507912
data_agm005507912
_cell_length_a     7.31082
_cell_length_b     6.47326
_cell_length_c     4.71238
_cell_angle_alpha  79.93555
_cell_angle_beta   60.66982
_cell_angle_gamma  39.39464
_cell_volume       114.71900
_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 0.94983 0.15133 0.54956 1.00000
  Fe2 Fe 0.34928 0.54956 0.15133 1.00000
  Fe3 Fe 0.09867 0.30017 0.90072 1.00000
  Fe4 Fe 0.70044 0.90072 0.30017 1.00000
  Co1 Co 0.49825 0.69927 0.50020 1.00000
  Co2 Co 0.30228 0.50020 0.69927 1.00000
  Co3 Co 0.55073 0.75175 0.94772 1.00000
  Co4 Co 0.74980 0.94772 0.75175 1.00000
  Co5 Co 0.90036 0.09964 0.09964 1.00000
  Co6 Co 0.15036 0.34964 0.34964 1.00000
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