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Fe2Co2Re

Alexandria ALEX

Alex-ID: agm005406829 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe2Co2Re
Alex-ID
agm005406829
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
60.36
ų
Cell a
6.0270
Å
Cell b
6.0270
Å
Cell c
6.0270
Å
α angle
148.27
°
β angle
148.27
°
γ angle
45.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co2Re
Fe
2.00 · 40.0%
Co
2.00 · 40.0%
Re
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5632
eV/atom
Formation energy
0.5070
eV/atom
Corrected total energy
-41.0862
eV
Raw total energy
-41.0862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
6.5064
Total magnetisation
2.3282
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Fe4Co3 CoRe3 CoRe

Computed at

2023-03-17 15:04:38.152714

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: agm005406829).

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 agm005406829
data_agm005406829
_cell_length_a     6.02702
_cell_length_b     6.02702
_cell_length_c     6.02702
_cell_angle_alpha  148.27032
_cell_angle_beta   148.27032
_cell_angle_gamma  45.48648
_cell_volume       60.35517
_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 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.59877 0.59877 0.00000 1.00000
  Co2 Co 0.40123 0.40123 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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