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Mg4Sn

Alexandria ALEX

Alex-ID: agm005543974 · Space group: Imma (#74)

Basic Information

Formula
Mg4Sn
Alex-ID
agm005543974
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
231.15
ų
Cell a
4.8472
Å
Cell b
6.1752
Å
Cell c
8.6626
Å
α angle
110.88
°
β angle
106.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Sn
Mg
8.00 · 80.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.0396
eV/atom
Corrected total energy
-21.1588
eV
Raw total energy
-21.1588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
3.8960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

Mg2Sn Mg

Computed at

2023-05-29 00:31:15.153121

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: agm005543974).

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 agm005543974
data_agm005543974
_cell_length_a     4.84725
_cell_length_b     6.17522
_cell_length_c     8.66256
_cell_angle_alpha  110.88122
_cell_angle_beta   106.24716
_cell_angle_gamma  90.00000
_cell_volume       231.14785
_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 0.10223 0.35223 0.20447 1.00000
  Mg2 Mg 0.89777 0.64777 0.79553 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
  Mg5 Mg 0.69586 0.20121 0.39172 1.00000
  Mg6 Mg 0.30414 0.79879 0.60828 1.00000
  Mg7 Mg 0.30414 0.30948 0.60828 1.00000
  Mg8 Mg 0.69586 0.69052 0.39172 1.00000
  Sn1 Sn 0.88789 0.13789 0.77579 1.00000
  Sn2 Sn 0.11211 0.86211 0.22421 1.00000
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