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Mg2C

Alexandria ALEX

Alex-ID: agm005509352 · Space group: Pa-3 (#205)

Basic Information

Formula
Mg2C
Alex-ID
agm005509352
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
169.33
ų
Cell a
5.5323
Å
Cell b
5.5323
Å
Cell c
5.5323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2C
Mg
8.00 · 66.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2749
eV/atom
Formation energy
0.2749
eV/atom
Corrected total energy
-46.3535
eV
Raw total energy
-46.3535
eV

Electronic Structure

Indirect band gap
0.4833
eV
Direct band gap
0.4833
eV
DOS at Fermi level
0.1094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

C Mg

Computed at

2023-03-29 04:53:37

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: agm005509352).

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 agm005509352
data_agm005509352
_cell_length_a     5.53232
_cell_length_b     5.53232
_cell_length_c     5.53232
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.32526
_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 0.68312 0.68312 0.31688 1.00000
  Mg2 Mg 0.31688 0.31688 0.68312 1.00000
  Mg3 Mg 0.18312 0.81688 0.68312 1.00000
  Mg4 Mg 0.81688 0.18312 0.31688 1.00000
  Mg5 Mg 0.31688 0.18312 0.18312 1.00000
  Mg6 Mg 0.68312 0.81688 0.81688 1.00000
  Mg7 Mg 0.81688 0.31688 0.81688 1.00000
  Mg8 Mg 0.18312 0.68312 0.18312 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.50000 1.00000
  C4 C 0.00000 0.50000 0.50000 1.00000
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