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Mg4In2Sn

Alexandria ALEX

Alex-ID: agm005998012 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg4In2Sn
Alex-ID
agm005998012
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.59
ų
Cell a
4.9480
Å
Cell b
6.2039
Å
Cell c
6.2039
Å
α angle
111.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4In2Sn
Mg
4.00 · 57.1%
In
2.00 · 28.6%
Sn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.0197
eV/atom
Corrected total energy
-16.0584
eV
Raw total energy
-16.0584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1153
eV
DOS at Fermi level
2.2517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

MgIn6 Mg4In3 Mg2Sn

Computed at

2023-10-13 19:06:09

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: agm005998012).

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 agm005998012
data_agm005998012
_cell_length_a     4.94796
_cell_length_b     6.20391
_cell_length_c     6.20391
_cell_angle_alpha  111.17106
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00008
_cell_volume       177.58580
_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 1.00000 0.76717 0.76717 1.00000
  Mg2 Mg 0.00000 0.23283 0.23283 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.75055 0.24945 1.00000
  In2 In 1.00000 0.24945 0.75055 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
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