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MgC

Alexandria ALEX

Alex-ID: agm004449232 · Space group: I4/m (#87)

Basic Information

Formula
MgC
Alex-ID
agm004449232
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
221.78
ų
Cell a
9.0786
Å
Cell b
9.0786
Å
Cell c
2.6908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgC
Mg
8.00 · 50.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6252
eV/atom
Formation energy
0.6252
eV/atom
Corrected total energy
-76.5446
eV
Raw total energy
-76.5446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2185_spg87

Decomposition

C Mg

Computed at

2022-05-31 13:11:41.353499

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: agm004449232).

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 agm004449232
data_agm004449232
_cell_length_a     9.07861
_cell_length_b     9.07861
_cell_length_c     2.69083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.78114
_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 0.47541 0.25639 0.00000 1.00000
  Mg2 Mg 0.52459 0.74361 0.00000 1.00000
  Mg3 Mg 0.74361 0.47541 0.00000 1.00000
  Mg4 Mg 0.25639 0.52459 0.00000 1.00000
  Mg5 Mg 0.97541 0.75639 0.50000 1.00000
  Mg6 Mg 0.02459 0.24361 0.50000 1.00000
  Mg7 Mg 0.24361 0.97541 0.50000 1.00000
  Mg8 Mg 0.75639 0.02459 0.50000 1.00000
  C1 C 0.27990 0.77893 0.00000 1.00000
  C2 C 0.72010 0.22107 0.00000 1.00000
  C3 C 0.22107 0.27990 0.00000 1.00000
  C4 C 0.77893 0.72010 0.00000 1.00000
  C5 C 0.77990 0.27893 0.50000 1.00000
  C6 C 0.22010 0.72107 0.50000 1.00000
  C7 C 0.72107 0.77990 0.50000 1.00000
  C8 C 0.27893 0.22010 0.50000 1.00000
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