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Mg2Co

Alexandria ALEX

Alex-ID: agm005431701 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2Co
Alex-ID
agm005431701
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
96.90
ų
Cell a
6.9553
Å
Cell b
6.9553
Å
Cell c
4.5180
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Co
Mg
4.00 · 66.7%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
0.1684
eV/atom
Corrected total energy
-19.6156
eV
Raw total energy
-19.6156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8913
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

MgCo2 Mg

Computed at

2023-03-21 10:54:30.278769

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: agm005431701).

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 agm005431701
data_agm005431701
_cell_length_a     6.95530
_cell_length_b     6.95530
_cell_length_c     4.51802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.68271
_cell_volume       96.89885
_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 0.42963 0.57037 0.25000 1.00000
  Mg2 Mg 0.57037 0.42963 0.75000 1.00000
  Mg3 Mg 0.73517 0.26483 0.25000 1.00000
  Mg4 Mg 0.26483 0.73517 0.75000 1.00000
  Co1 Co 0.08656 0.91344 0.25000 1.00000
  Co2 Co 0.91344 0.08656 0.75000 1.00000
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