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Mg3Ga2Sn

Alexandria ALEX

Alex-ID: agm003422366 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg3Ga2Sn
Alex-ID
agm003422366
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
125.68
ų
Cell a
3.3055
Å
Cell b
3.3055
Å
Cell c
11.5024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ga2Sn
Mg
3.00 · 50.0%
Ga
2.00 · 33.3%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.1242
eV/atom
Corrected total energy
-15.5907
eV
Raw total energy
-15.5907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

MgGa Mg2Ga5 Mg2Sn

Computed at

2022-02-13 13:23:05.959039

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: agm003422366).

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 agm003422366
data_agm003422366
_cell_length_a     3.30554
_cell_length_b     3.30554
_cell_length_c     11.50238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.68147
_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 0.00000 0.00000 0.69261 1.00000
  Mg3 Mg 0.00000 0.00000 0.30739 1.00000
  Ga1 Ga 0.50000 0.50000 0.84567 1.00000
  Ga2 Ga 0.50000 0.50000 0.15433 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
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