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MgSn4Te5

Alexandria ALEX

Alex-ID: agm006089691 · Space group: R-3m (#166)

Basic Information

Formula
MgSn4Te5
Alex-ID
agm006089691
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
316.42
ų
Cell a
4.4782
Å
Cell b
4.4782
Å
Cell c
18.4015
Å
α angle
83.01
°
β angle
83.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSn4Te5
Mg
1.00 · 10.0%
Sn
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.3804
eV/atom
Corrected total energy
-37.1186
eV
Raw total energy
-37.1186
eV

Electronic Structure

Indirect band gap
0.0778
eV
Direct band gap
0.1536
eV
DOS at Fermi level
0.1343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_528_spg12

Decomposition

SnTe MgTe

Computed at

2023-10-17 13:29:32

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: agm006089691).

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 agm006089691
data_agm006089691
_cell_length_a     4.47819
_cell_length_b     4.47819
_cell_length_c     18.40153
_cell_angle_alpha  83.01095
_cell_angle_beta   83.01095
_cell_angle_gamma  60.00000
_cell_volume       316.41664
_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 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.89782 0.89782 0.30653 1.00000
  Sn2 Sn 0.29919 0.29919 0.10244 1.00000
  Sn3 Sn 0.70081 0.70081 0.89756 1.00000
  Sn4 Sn 0.10218 0.10218 0.69347 1.00000
  Te1 Te 0.40162 0.40162 0.79513 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.59838 0.59838 0.20487 1.00000
  Te4 Te 0.80394 0.80394 0.58819 1.00000
  Te5 Te 0.19606 0.19606 0.41181 1.00000
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