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Mg2Fe2Co

Alexandria ALEX

Alex-ID: agm012990940 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Fe2Co
Alex-ID
agm012990940
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.11
ų
Cell a
5.0355
Å
Cell b
5.0355
Å
Cell c
7.4673
Å
α angle
75.25
°
β angle
75.25
°
γ angle
50.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe2Co
Mg
4.00 · 40.0%
Fe
4.00 · 40.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1841
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-52.9523
eV
Raw total energy
-52.9523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
6.6625
Total magnetisation
12.3244
μB

Additional Information

Prototype ID

AB2C2_1318_spg12

Decomposition

Fe2Co Mg

Computed at

2024-06-24 11:26:37.869811

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: agm012990940).

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 agm012990940
data_agm012990940
_cell_length_a     5.03552
_cell_length_b     5.03552
_cell_length_c     7.46733
_cell_angle_alpha  75.25227
_cell_angle_beta   75.25227
_cell_angle_gamma  50.96488
_cell_volume       141.10680
_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
  Mg1 Mg 0.66673 0.66673 0.95332 1.00000
  Mg2 Mg 0.44595 0.44595 0.35250 1.00000
  Mg3 Mg 0.33327 0.33327 0.04668 1.00000
  Mg4 Mg 0.55405 0.55405 0.64750 1.00000
  Fe1 Fe 0.02000 0.02000 0.15343 1.00000
  Fe2 Fe 0.85714 0.85714 0.56681 1.00000
  Fe3 Fe 0.98000 0.98000 0.84657 1.00000
  Fe4 Fe 0.14286 0.14286 0.43319 1.00000
  Co1 Co 0.24615 0.24615 0.71589 1.00000
  Co2 Co 0.75385 0.75385 0.28411 1.00000
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