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Mg3In3Sn

Alexandria ALEX

Alex-ID: agm005403678 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Mg3In3Sn
Alex-ID
agm005403678
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
497.75
ų
Cell a
7.9251
Å
Cell b
7.9251
Å
Cell c
7.9251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3In3Sn
Mg
6.00 · 42.9%
Sn
2.00 · 14.3%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.6859
eV/atom
Formation energy
0.5774
eV/atom
Corrected total energy
-26.1075
eV
Raw total energy
-26.1075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

MgIn6 Mg4In3 Mg2Sn

Computed at

2022-10-05 01:57:35

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: agm005403678).

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 agm005403678
data_agm005403678
_cell_length_a     7.92510
_cell_length_b     7.92510
_cell_length_c     7.92510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.75429
_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 0.00000 0.25000 0.50000 1.00000
  Mg2 Mg 0.00000 0.75000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.75000 1.00000
  Mg4 Mg 0.75000 0.50000 0.00000 1.00000
  Mg5 Mg 0.50000 0.00000 0.25000 1.00000
  Mg6 Mg 0.25000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.25000 1.00000
  In3 In 0.50000 0.75000 0.00000 1.00000
  In4 In 0.75000 0.00000 0.50000 1.00000
  In5 In 0.00000 0.50000 0.75000 1.00000
  In6 In 0.50000 0.25000 0.00000 1.00000
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