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Mg2Ga3Sn2

Alexandria ALEX

Alex-ID: agm009759489 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Ga3Sn2
Alex-ID
agm009759489
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.05
ų
Cell a
5.4804
Å
Cell b
5.4804
Å
Cell c
7.7268
Å
α angle
84.94
°
β angle
84.94
°
γ angle
41.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ga3Sn2
Mg
2.00 · 28.6%
Ga
3.00 · 42.9%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.0622
eV/atom
Corrected total energy
-20.7181
eV
Raw total energy
-20.7181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Mg2Ga5 Sn Mg2Sn

Computed at

2024-03-06 15:51:36.364230

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: agm009759489).

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 agm009759489
data_agm009759489
_cell_length_a     5.48036
_cell_length_b     5.48036
_cell_length_c     7.72676
_cell_angle_alpha  84.94420
_cell_angle_beta   84.94420
_cell_angle_gamma  41.48614
_cell_volume       153.04671
_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 0.58854 0.58854 0.76241 1.00000
  Mg2 Mg 0.41146 0.41146 0.23759 1.00000
  Ga1 Ga 0.30112 0.30112 0.61244 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.69888 0.69888 0.38756 1.00000
  Sn1 Sn 0.13542 0.13542 0.10405 1.00000
  Sn2 Sn 0.86458 0.86458 0.89595 1.00000
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