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Mg2C

Alexandria ALEX

Alex-ID: agm005474754 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mg2C
Alex-ID
agm005474754
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
87.69
ų
Cell a
5.3876
Å
Cell b
5.3876
Å
Cell c
5.4622
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2C
Mg
4.00 · 66.7%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5153
eV/atom
Formation energy
0.5153
eV/atom
Corrected total energy
-21.7346
eV
Raw total energy
-21.7346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0901
eV
DOS at Fermi level
0.7124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_7_spg36

Decomposition

C Mg

Computed at

2023-03-19 07:43:52.008871

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: agm005474754).

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 agm005474754
data_agm005474754
_cell_length_a     5.38756
_cell_length_b     5.38756
_cell_length_c     5.46216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.41913
_cell_volume       87.69260
_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 0.49555 0.50445 0.30728 1.00000
  Mg2 Mg 0.50445 0.49555 0.80728 1.00000
  Mg3 Mg 0.75501 0.24499 0.44488 1.00000
  Mg4 Mg 0.24499 0.75501 0.94488 1.00000
  C1 C 0.88426 0.11574 0.08114 1.00000
  C2 C 0.11574 0.88426 0.58114 1.00000
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