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FeCo2Br

Alexandria ALEX

Alex-ID: agm002829606 · Space group: I-42d (#122)

Basic Information

Formula
FeCo2Br
Alex-ID
agm002829606
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
134.57
ų
Cell a
5.5869
Å
Cell b
5.5869
Å
Cell c
5.8474
Å
α angle
61.46
°
β angle
61.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo2Br
Co
4.00 · 50.0%
Fe
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2199
eV/atom
Formation energy
1.0280
eV/atom
Corrected total energy
-40.5421
eV
Raw total energy
-40.5421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9323
Total magnetisation
2.0196
μB

Additional Information

Prototype ID

ABC2_784_spg122

Decomposition

FeCo Co FeBr2

Computed at

2017-01-11 00:01:49

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: agm002829606).

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 agm002829606
data_agm002829606
_cell_length_a     5.58693
_cell_length_b     5.58693
_cell_length_c     5.84744
_cell_angle_alpha  61.46307
_cell_angle_beta   61.46307
_cell_angle_gamma  90.00000
_cell_volume       134.56598
_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
  Co1 Co 0.59102 0.12500 0.25000 1.00000
  Co2 Co 0.15898 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.40898 0.75000 1.00000
  Co4 Co 0.87500 0.84102 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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