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SnTe

Alexandria ALEX

Alex-ID: agm002189208 · Space group: C2/m (#12)

Basic Information

Formula
SnTe
Alex-ID
agm002189208
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
433.64
ų
Cell a
4.3135
Å
Cell b
8.2353
Å
Cell c
12.6689
Å
α angle
93.16
°
β angle
90.00
°
γ angle
105.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnTe
Te
6.00 · 50.0%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.1834
eV/atom
Corrected total energy
-45.0679
eV
Raw total energy
-45.0679
eV

Electronic Structure

Indirect band gap
0.0850
eV
Direct band gap
0.4850
eV
DOS at Fermi level
0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_307_spg12

Decomposition

SnTe

Computed at

2018-06-18 05:04:22

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: agm002189208).

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 agm002189208
data_agm002189208
_cell_length_a     4.31352
_cell_length_b     8.23529
_cell_length_c     12.66894
_cell_angle_alpha  93.16490
_cell_angle_beta   89.99716
_cell_angle_gamma  105.17403
_cell_volume       433.63800
_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
  Te1 Te 0.16070 0.32098 0.07445 1.00000
  Te2 Te 0.83930 0.67902 0.92555 1.00000
  Te3 Te 0.11571 0.23150 0.74929 1.00000
  Te4 Te 0.88429 0.76850 0.25071 1.00000
  Te5 Te 0.56568 0.13079 0.36966 1.00000
  Te6 Te 0.43432 0.86921 0.63034 1.00000
  Sn1 Sn 0.16984 0.33930 0.46534 1.00000
  Sn2 Sn 0.83016 0.66070 0.53466 1.00000
  Sn3 Sn 0.26571 0.53117 0.26798 1.00000
  Sn4 Sn 0.73429 0.46883 0.73202 1.00000
  Sn5 Sn 0.54137 0.08207 0.12773 1.00000
  Sn6 Sn 0.45863 0.91793 0.87227 1.00000
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