Navigation

HEAS Data Platform · Materials Science Database

Mg5C4

Alexandria ALEX

Alex-ID: agm005502096 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg5C4
Alex-ID
agm005502096
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.49
ų
Cell a
5.9035
Å
Cell b
5.9035
Å
Cell c
5.9035
Å
α angle
107.06
°
β angle
107.06
°
γ angle
114.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5C4
Mg
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.8937
eV/atom
Formation energy
0.8937
eV/atom
Corrected total energy
-36.8254
eV
Raw total energy
-36.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_49_spg139

Decomposition

C Mg

Computed at

2023-03-19 12:11:35.034148

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: agm005502096).

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 agm005502096
data_agm005502096
_cell_length_a     5.90346
_cell_length_b     5.90346
_cell_length_c     5.90346
_cell_angle_alpha  107.06461
_cell_angle_beta   107.06461
_cell_angle_gamma  114.39973
_cell_volume       157.49253
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.29536 0.70464 0.00000 1.00000
  Mg3 Mg 0.70464 0.29536 0.00000 1.00000
  Mg4 Mg 0.29536 0.29536 0.59072 1.00000
  Mg5 Mg 0.70464 0.70464 0.40928 1.00000
  C1 C 0.00000 0.59273 0.59273 1.00000
  C2 C 0.00000 0.40727 0.40727 1.00000
  C3 C 0.40727 0.00000 0.40727 1.00000
  C4 C 0.59273 0.00000 0.59273 1.00000
Get direct link