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Mg2GaSn3

Alexandria ALEX

Alex-ID: agm036892192 · Space group: Fmmm (#69)

Basic Information

Formula
Mg2GaSn3
Alex-ID
agm036892192
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
291.85
ų
Cell a
4.6993
Å
Cell b
4.6993
Å
Cell c
13.6272
Å
α angle
80.56
°
β angle
99.44
°
γ angle
86.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GaSn3
Mg
4.00 · 33.3%
Ga
2.00 · 16.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-37.1816
eV
Raw total energy
-37.1816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.9330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5695_spg69

Decomposition

Mg2Ga5 Sn Mg2Sn

Computed at

2025-04-14 03:10:27

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: agm036892192).

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 agm036892192
data_agm036892192
_cell_length_a     4.69930
_cell_length_b     4.69930
_cell_length_c     13.62725
_cell_angle_alpha  80.56109
_cell_angle_beta   99.43891
_cell_angle_gamma  86.94552
_cell_volume       291.84696
_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 0.24756 0.24756 0.50000 1.00000
  Mg2 Mg 0.75931 0.24069 0.00039 1.00000
  Mg3 Mg 0.75244 0.75244 0.50000 1.00000
  Mg4 Mg 0.24069 0.75931 0.99961 1.00000
  Ga1 Ga 0.32408 0.67592 0.64499 1.00000
  Ga2 Ga 0.67592 0.32408 0.35501 1.00000
  Sn1 Sn 0.65616 0.81724 0.84144 1.00000
  Sn2 Sn 0.81724 0.65616 0.15856 1.00000
  Sn3 Sn 0.34384 0.18276 0.15856 1.00000
  Sn4 Sn 0.18276 0.34384 0.84144 1.00000
  Sn5 Sn 0.82170 0.17830 0.64970 1.00000
  Sn6 Sn 0.17830 0.82170 0.35030 1.00000
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