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Mg2C3

Alexandria ALEX

Alex-ID: agm005508316 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg2C3
Alex-ID
agm005508316
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
126.52
ų
Cell a
8.6567
Å
Cell b
7.2458
Å
Cell c
5.3641
Å
α angle
85.32
°
β angle
56.54
°
γ angle
38.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2C3
Mg
4.00 · 40.0%
C
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2777
eV/atom
Formation energy
0.2777
eV/atom
Corrected total energy
-58.9444
eV
Raw total energy
-58.9444
eV

Electronic Structure

Indirect band gap
1.4969
eV
Direct band gap
1.5042
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_580_spg43

Decomposition

C Mg

Computed at

2023-03-19 17:14:27.694951

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: agm005508316).

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 agm005508316
data_agm005508316
_cell_length_a     8.65670
_cell_length_b     7.24581
_cell_length_c     5.36405
_cell_angle_alpha  85.32446
_cell_angle_beta   56.53593
_cell_angle_gamma  38.13961
_cell_volume       126.52215
_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 0.70212 0.13583 0.77635 1.00000
  Mg2 Mg 0.38570 0.77635 0.13583 1.00000
  Mg3 Mg 0.47365 0.86430 0.54788 1.00000
  Mg4 Mg 0.11417 0.54788 0.86430 1.00000
  C1 C 0.14518 0.26298 0.12466 1.00000
  C2 C 0.46718 0.12466 0.26298 1.00000
  C3 C 0.12534 0.78282 0.10482 1.00000
  C4 C 0.98702 0.10482 0.78282 1.00000
  C5 C 0.29982 0.20018 0.20018 1.00000
  C6 C 0.04982 0.95018 0.95018 1.00000
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