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Mg2Sn

Alexandria ALEX

Alex-ID: agm005449592 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Mg2Sn
Alex-ID
agm005449592
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
142.59
ų
Cell a
6.0637
Å
Cell b
6.0637
Å
Cell c
6.0637
Å
α angle
55.88
°
β angle
55.88
°
γ angle
55.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sn
Mg
4.00 · 66.7%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-14.7979
eV
Raw total energy
-14.7979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2698_spg15

Decomposition

Mg2Sn

Computed at

2023-03-21 11:11:44.947547

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: agm005449592).

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 agm005449592
data_agm005449592
_cell_length_a     6.06373
_cell_length_b     6.06373
_cell_length_c     6.06373
_cell_angle_alpha  55.87835
_cell_angle_beta   55.87835
_cell_angle_gamma  55.87835
_cell_volume       142.59152
_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 0.34057 0.65943 0.00000 1.00000
  Mg2 Mg 0.00000 0.34057 0.65943 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.65943 0.00000 0.34057 1.00000
  Sn1 Sn 0.83956 0.83956 0.83956 1.00000
  Sn2 Sn 0.16044 0.16044 0.16044 1.00000
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