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Mg2Sn

Alexandria ALEX

Alex-ID: agm005288566 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Sn
Alex-ID
agm005288566
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.36
ų
Cell a
5.9421
Å
Cell b
5.9421
Å
Cell c
7.8693
Å
α angle
70.98
°
β angle
70.98
°
γ angle
33.01
°

Composition

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

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.1085
eV/atom
Corrected total energy
-15.0353
eV
Raw total energy
-15.0353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1053
eV
DOS at Fermi level
2.1621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mg2Sn

Computed at

2023-04-20 21:07:36.459223

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: agm005288566).

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 agm005288566
data_agm005288566
_cell_length_a     5.94212
_cell_length_b     5.94212
_cell_length_c     7.86929
_cell_angle_alpha  70.98129
_cell_angle_beta   70.98129
_cell_angle_gamma  33.00975
_cell_volume       142.35893
_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 0.83091 0.83091 0.12952 1.00000
  Mg2 Mg 0.14424 0.14424 0.47310 1.00000
  Mg3 Mg 0.85576 0.85576 0.52690 1.00000
  Mg4 Mg 0.16909 0.16909 0.87048 1.00000
  Sn1 Sn 0.54595 0.54595 0.21360 1.00000
  Sn2 Sn 0.45405 0.45405 0.78640 1.00000
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