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Mg5Co4

Alexandria ALEX

Alex-ID: agm005503098 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg5Co4
Alex-ID
agm005503098
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.84
ų
Cell a
6.1743
Å
Cell b
6.1743
Å
Cell c
6.1743
Å
α angle
96.30
°
β angle
96.30
°
γ angle
141.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Co4
Mg
5.00 · 55.6%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
0.1904
eV/atom
Corrected total energy
-34.7546
eV
Raw total energy
-34.7546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5883
Total magnetisation
4.7965
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

MgCo2 Mg

Computed at

2023-03-19 13:35:30.725330

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: agm005503098).

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 agm005503098
data_agm005503098
_cell_length_a     6.17427
_cell_length_b     6.17427
_cell_length_c     6.17427
_cell_angle_alpha  96.30087
_cell_angle_beta   96.30087
_cell_angle_gamma  141.30648
_cell_volume       138.83559
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.67526 0.32474 0.00000 1.00000
  Mg3 Mg 0.32474 0.67526 0.00000 1.00000
  Mg4 Mg 0.32474 0.32474 0.64948 1.00000
  Mg5 Mg 0.67526 0.67526 0.35052 1.00000
  Co1 Co 0.63872 0.00000 0.63872 1.00000
  Co2 Co 0.36128 0.00000 0.36128 1.00000
  Co3 Co 0.00000 0.36128 0.36128 1.00000
  Co4 Co 0.00000 0.63872 0.63872 1.00000
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