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Mg2Co3C

Alexandria ALEX

Alex-ID: agm005693989 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Co3C
Alex-ID
agm005693989
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
68.09
ų
Cell a
4.3565
Å
Cell b
4.3565
Å
Cell c
4.3565
Å
α angle
67.74
°
β angle
67.74
°
γ angle
67.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Co3C
Mg
2.00 · 33.3%
Co
3.00 · 50.0%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3376
eV/atom
Formation energy
0.2904
eV/atom
Corrected total energy
-32.0420
eV
Raw total energy
-32.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7386
Total magnetisation
1.7793
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

MgCo3C Mg

Computed at

2023-08-07 08:45:18.649332

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: agm005693989).

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 agm005693989
data_agm005693989
_cell_length_a     4.35651
_cell_length_b     4.35651
_cell_length_c     4.35651
_cell_angle_alpha  67.74006
_cell_angle_beta   67.74007
_cell_angle_gamma  67.74006
_cell_volume       68.09311
_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 0.37435 0.37435 0.37435 1.00000
  Mg2 Mg 0.62565 0.62565 0.62565 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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