Navigation

HEAS Data Platform · Materials Science Database

Mg12Ga2Sn5

Alexandria ALEX

Alex-ID: agm003369738 · Space group: C2/m (#12)

Basic Information

Formula
Mg12Ga2Sn5
Alex-ID
agm003369738
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
504.35
ų
Cell a
6.8017
Å
Cell b
8.7073
Å
Cell c
9.7668
Å
α angle
107.18
°
β angle
90.00
°
γ angle
112.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg12Ga2Sn5
Mg
12.00 · 63.2%
Ga
2.00 · 10.5%
Sn
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.0373
eV/atom
Corrected total energy
-45.9165
eV
Raw total energy
-45.9165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
5.0873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_85_spg12

Decomposition

MgGa Mg2Sn

Computed at

2022-02-07 03:23:45.877259

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: agm003369738).

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 agm003369738
data_agm003369738
_cell_length_a     6.80173
_cell_length_b     8.70734
_cell_length_c     9.76681
_cell_angle_alpha  107.17643
_cell_angle_beta   90.00000
_cell_angle_gamma  112.99025
_cell_volume       504.35124
_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 0.92335 0.84670 0.19759 1.00000
  Mg2 Mg 0.07387 0.63414 0.90279 1.00000
  Mg3 Mg 0.56027 0.63414 0.90279 1.00000
  Mg4 Mg 0.11144 0.70487 0.44585 1.00000
  Mg5 Mg 0.59342 0.70487 0.44585 1.00000
  Mg6 Mg 0.48221 0.96442 0.81929 1.00000
  Mg7 Mg 0.51779 0.03558 0.18071 1.00000
  Mg8 Mg 0.88856 0.29513 0.55415 1.00000
  Mg9 Mg 0.40658 0.29513 0.55415 1.00000
  Mg10 Mg 0.92613 0.36586 0.09721 1.00000
  Mg11 Mg 0.43973 0.36586 0.09721 1.00000
  Mg12 Mg 0.07665 0.15330 0.80241 1.00000
  Ga1 Ga 0.82225 0.00000 0.00000 1.00000
  Ga2 Ga 0.17775 0.00000 0.00000 1.00000
  Sn1 Sn 0.30055 0.60110 0.65161 1.00000
  Sn2 Sn 0.33887 0.67774 0.17827 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.66113 0.32226 0.82173 1.00000
  Sn5 Sn 0.69945 0.39890 0.34839 1.00000
Get direct link