Navigation

HEAS Data Platform · Materials Science Database

MgSn3Te4

Alexandria ALEX

Alex-ID: agm006038007 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgSn3Te4
Alex-ID
agm006038007
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
251.70
ų
Cell a
4.4769
Å
Cell b
4.4769
Å
Cell c
12.5584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSn3Te4
Mg
1.00 · 12.5%
Te
4.00 · 50.0%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.3983
eV/atom
Corrected total energy
-29.3564
eV
Raw total energy
-29.3564
eV

Electronic Structure

Indirect band gap
0.2110
eV
Direct band gap
0.5281
eV
DOS at Fermi level
0.2695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_84_spg123

Decomposition

SnTe MgTe

Computed at

2023-09-30 02:17:26.856019

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: agm006038007).

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 agm006038007
data_agm006038007
_cell_length_a     4.47686
_cell_length_b     4.47686
_cell_length_c     12.55844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.69956
_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 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.23846 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.76154 1.00000
  Te4 Te 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.75405 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.24595 1.00000
Get direct link