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MgC

Alexandria ALEX

Alex-ID: agm004280907 · Space group: C2/m (#12)

Basic Information

Formula
MgC
Alex-ID
agm004280907
Elements
2
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
44.94
ų
Cell a
4.4881
Å
Cell b
5.1055
Å
Cell c
3.1661
Å
α angle
71.94
°
β angle
69.35
°
γ angle
41.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgC
Mg
2.00 · 50.0%
C
2.00 · 50.0%

Energy & Stability

Energy above hull
0.5142
eV/atom
Formation energy
0.5142
eV/atom
Corrected total energy
-19.5802
eV
Raw total energy
-19.5802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1571
eV
DOS at Fermi level
1.2547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_41_spg12

Decomposition

C Mg

Computed at

2022-11-13 10:10:09

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: agm004280907).

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 agm004280907
data_agm004280907
_cell_length_a     4.48808
_cell_length_b     5.10546
_cell_length_c     3.16614
_cell_angle_alpha  71.93633
_cell_angle_beta   69.34579
_cell_angle_gamma  41.59315
_cell_volume       44.93940
_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 0.38037 0.57825 0.52069 1.00000
  Mg2 Mg 0.53629 0.00508 0.22931 1.00000
  C1 C 0.96985 0.13978 0.94518 1.00000
  C2 C 0.94682 0.44355 0.80482 1.00000
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