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Mg5(Ga6Sn)2

Alexandria ALEX

Alex-ID: agm003369737 · Space group: C2/m (#12)

Basic Information

Formula
Mg5(Ga6Sn)2
Alex-ID
agm003369737
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.53
ų
Cell a
8.7761
Å
Cell b
8.0579
Å
Cell c
8.9819
Å
α angle
124.90
°
β angle
90.00
°
γ angle
122.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(Ga6Sn)2
Mg
5.00 · 26.3%
Ga
12.00 · 63.2%
Sn
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.0341
eV/atom
Corrected total energy
-52.9783
eV
Raw total energy
-52.9783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
7.3418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_212_spg12

Decomposition

Mg2Ga5 Sn Mg2Sn

Computed at

2022-02-07 05:28:56.767274

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: agm003369737).

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 agm003369737
data_agm003369737
_cell_length_a     8.77613
_cell_length_b     8.05792
_cell_length_c     8.98193
_cell_angle_alpha  124.90078
_cell_angle_beta   90.00000
_cell_angle_gamma  122.99497
_cell_volume       389.52784
_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 0.28563 0.57125 0.63682 1.00000
  Mg2 Mg 0.23624 0.47248 0.22353 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.76376 0.52752 0.77647 1.00000
  Mg5 Mg 0.71437 0.42875 0.36318 1.00000
  Ga1 Ga 0.01157 0.02314 0.20515 1.00000
  Ga2 Ga 0.03954 0.41957 0.84473 1.00000
  Ga3 Ga 0.38004 0.41957 0.84473 1.00000
  Ga4 Ga 0.15710 0.78912 0.54879 1.00000
  Ga5 Ga 0.63203 0.78912 0.54879 1.00000
  Ga6 Ga 0.55617 0.11234 0.77983 1.00000
  Ga7 Ga 0.44383 0.88766 0.22017 1.00000
  Ga8 Ga 0.84290 0.21088 0.45121 1.00000
  Ga9 Ga 0.36797 0.21088 0.45121 1.00000
  Ga10 Ga 0.96046 0.58043 0.15527 1.00000
  Ga11 Ga 0.61996 0.58043 0.15527 1.00000
  Ga12 Ga 0.98843 0.97686 0.79485 1.00000
  Sn1 Sn 0.72043 0.00000 0.00000 1.00000
  Sn2 Sn 0.27957 1.00000 1.00000 1.00000
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