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Mg3C2

Alexandria ALEX

Alex-ID: agm005508235 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg3C2
Alex-ID
agm005508235
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
141.58
ų
Cell a
6.0335
Å
Cell b
5.9678
Å
Cell c
5.6075
Å
α angle
62.74
°
β angle
61.55
°
γ angle
55.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3C2
Mg
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.7137
eV/atom
Formation energy
0.7137
eV/atom
Corrected total energy
-39.3257
eV
Raw total energy
-39.3257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.5063
Total magnetisation
1.1427
μB

Additional Information

Prototype ID

A2B3_71_spg43

Decomposition

C Mg

Computed at

2023-03-19 17:07:14.530040

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: agm005508235).

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 agm005508235
data_agm005508235
_cell_length_a     6.03351
_cell_length_b     5.96783
_cell_length_c     5.60752
_cell_angle_alpha  62.73961
_cell_angle_beta   61.55297
_cell_angle_gamma  55.70742
_cell_volume       141.58391
_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 0.29911 0.39133 0.68814 1.00000
  Mg2 Mg 0.68814 0.62142 0.29911 1.00000
  Mg3 Mg 0.85867 0.95089 0.62858 1.00000
  Mg4 Mg 0.62858 0.56186 0.85867 1.00000
  Mg5 Mg 0.06695 0.93305 0.06695 1.00000
  Mg6 Mg 0.31695 0.18305 0.31695 1.00000
  C1 C 0.66355 0.26633 0.28225 1.00000
  C2 C 0.28225 0.78787 0.66355 1.00000
  C3 C 0.98367 0.58645 0.46213 1.00000
  C4 C 0.46213 0.96775 0.98367 1.00000
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