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MgCo2

Alexandria ALEX

Alex-ID: agm005455611 · Space group: I4/mcm (#140)

Basic Information

Formula
MgCo2
Alex-ID
agm005455611
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
83.26
ų
Cell a
4.7808
Å
Cell b
4.7808
Å
Cell c
4.7808
Å
α angle
106.26
°
β angle
106.26
°
γ angle
116.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo2
Mg
2.00 · 33.3%
Co
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6358
eV/atom
Formation energy
0.6094
eV/atom
Corrected total energy
-28.0277
eV
Raw total energy
-28.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.1761
Total magnetisation
5.7126
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

MgCo2

Computed at

2023-03-21 12:01:59.307198

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: agm005455611).

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 agm005455611
data_agm005455611
_cell_length_a     4.78076
_cell_length_b     4.78076
_cell_length_c     4.78076
_cell_angle_alpha  106.25743
_cell_angle_beta   106.25743
_cell_angle_gamma  116.10982
_cell_volume       83.25773
_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 0.75000 0.75000 0.00000 1.00000
  Mg2 Mg 0.25000 0.25000 0.00000 1.00000
  Co1 Co 0.13372 0.36628 0.50000 1.00000
  Co2 Co 0.86628 0.63372 0.50000 1.00000
  Co3 Co 0.63372 0.13372 0.76743 1.00000
  Co4 Co 0.36628 0.86628 0.23257 1.00000
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