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Mg2Ga

Alexandria ALEX

Alex-ID: agm005248937 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Ga
Alex-ID
agm005248937
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.66
ų
Cell a
5.7791
Å
Cell b
5.7791
Å
Cell c
7.7579
Å
α angle
69.33
°
β angle
69.33
°
γ angle
30.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ga
Mg
4.00 · 66.7%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-12.9581
eV
Raw total energy
-12.9581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
2.1939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mg2Ga

Computed at

2023-04-20 21:09:22.862899

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: agm005248937).

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 agm005248937
data_agm005248937
_cell_length_a     5.77911
_cell_length_b     5.77911
_cell_length_c     7.75790
_cell_angle_alpha  69.32792
_cell_angle_beta   69.32792
_cell_angle_gamma  30.57613
_cell_volume       122.65591
_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 0.83483 0.83483 0.12235 1.00000
  Mg2 Mg 0.13968 0.13968 0.47327 1.00000
  Mg3 Mg 0.86032 0.86032 0.52673 1.00000
  Mg4 Mg 0.16517 0.16517 0.87765 1.00000
  Ga1 Ga 0.54588 0.54588 0.21547 1.00000
  Ga2 Ga 0.45412 0.45412 0.78453 1.00000
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