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Mg2In8Sn

Alexandria ALEX

Alex-ID: agm003528945 · Space group: C2/m (#12)

Basic Information

Formula
Mg2In8Sn
Alex-ID
agm003528945
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.14
ų
Cell a
4.6263
Å
Cell b
7.1874
Å
Cell c
9.8777
Å
α angle
111.32
°
β angle
103.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In8Sn
Mg
2.00 · 18.2%
In
8.00 · 72.7%
Sn
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-28.8712
eV
Raw total energy
-28.8712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
4.2767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

In Mg2Sn

Computed at

2022-03-15 19:55:45.343304

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: agm003528945).

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 agm003528945
data_agm003528945
_cell_length_a     4.62627
_cell_length_b     7.18739
_cell_length_c     9.87768
_cell_angle_alpha  111.32090
_cell_angle_beta   103.54317
_cell_angle_gamma  90.00000
_cell_volume       296.13699
_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 0.81120 0.26404 0.62240 1.00000
  Mg2 Mg 0.18880 0.73596 0.37760 1.00000
  In1 In 0.39753 0.53731 0.79507 1.00000
  In2 In 0.65343 0.97214 0.30687 1.00000
  In3 In 0.79749 0.68735 0.59499 1.00000
  In4 In 0.97478 0.26927 0.94955 1.00000
  In5 In 0.20251 0.31265 0.40501 1.00000
  In6 In 0.34657 0.02786 0.69313 1.00000
  In7 In 0.60247 0.46269 0.20493 1.00000
  In8 In 0.02522 0.73073 0.05045 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
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