Navigation

HEAS Data Platform · Materials Science Database

Fe3(Co2Re)2

Alexandria ALEX

Alex-ID: agm012787296 · Space group: C2/m (#12)

Basic Information

Formula
Fe3(Co2Re)2
Alex-ID
agm012787296
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.98
ų
Cell a
4.4088
Å
Cell b
4.4088
Å
Cell c
7.6235
Å
α angle
73.40
°
β angle
73.40
°
γ angle
48.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(Co2Re)2
Fe
3.00 · 33.3%
Co
4.00 · 44.4%
Re
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
0.0479
eV/atom
Corrected total energy
-78.3482
eV
Raw total energy
-78.3482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.7543
Total magnetisation
7.6902
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Fe4Co3 CoRe3 CoRe

Computed at

2024-05-28 23:52:24.403551

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: agm012787296).

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 agm012787296
data_agm012787296
_cell_length_a     4.40880
_cell_length_b     4.40880
_cell_length_c     7.62353
_cell_angle_alpha  73.40165
_cell_angle_beta   73.40165
_cell_angle_gamma  48.23729
_cell_volume       104.97732
_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 0.33702 0.33702 0.55722 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.66298 0.66298 0.44278 1.00000
  Co1 Co 0.66638 0.66638 0.11012 1.00000
  Co2 Co 0.00017 0.00017 0.66700 1.00000
  Co3 Co 0.99983 0.99983 0.33300 1.00000
  Co4 Co 0.33362 0.33362 0.88988 1.00000
  Re1 Re 0.32906 0.32906 0.22451 1.00000
  Re2 Re 0.67094 0.67094 0.77549 1.00000
Get direct link