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HEAS Data Platform · Materials Science Database

Mg3In6Sn

Alexandria ALEX

Alex-ID: agm006010376 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Mg3In6Sn
Alex-ID
agm006010376
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
529.41
ų
Cell a
3.2382
Å
Cell b
10.8817
Å
Cell c
15.0242
Å
α angle
90.01
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3In6Sn
Mg
6.00 · 30.0%
In
12.00 · 60.0%
Sn
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-50.2474
eV
Raw total energy
-50.2474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
6.6110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1334_spg58

Decomposition

MgIn6 Mg2Sn

Computed at

2023-09-17 15:31:21

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: agm006010376).

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 agm006010376
data_agm006010376
_cell_length_a     3.23821
_cell_length_b     10.88175
_cell_length_c     15.02424
_cell_angle_alpha  90.00738
_cell_angle_beta   90.02413
_cell_angle_gamma  90.00004
_cell_volume       529.41443
_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 0.49954 0.07337 0.83307 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50046 0.92663 0.16693 1.00000
  Mg4 Mg 0.99954 0.42667 0.33306 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Mg6 Mg 0.00046 0.57333 0.66694 1.00000
  In1 In 0.99866 0.66359 0.85701 1.00000
  In2 In 0.50006 0.77427 0.56014 1.00000
  In3 In 0.49990 0.61530 0.22339 1.00000
  In4 In 0.50010 0.38470 0.77661 1.00000
  In5 In 0.49994 0.22573 0.43986 1.00000
  In6 In 0.00134 0.33641 0.14299 1.00000
  In7 In 0.49864 0.83638 0.35700 1.00000
  In8 In 0.00006 0.72575 0.06011 1.00000
  In9 In 0.99990 0.88464 0.72348 1.00000
  In10 In 0.00010 0.11536 0.27652 1.00000
  In11 In 0.99994 0.27425 0.93989 1.00000
  In12 In 0.50136 0.16362 0.64300 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
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