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Sr(SnTe2)2

Alexandria ALEX

Alex-ID: agm002189653 · Space group: I4/m (#87)

Basic Information

Formula
Sr(SnTe2)2
Alex-ID
agm002189653
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
272.43
ų
Cell a
7.1146
Å
Cell b
7.1147
Å
Cell c
7.1141
Å
α angle
105.34
°
β angle
105.34
°
γ angle
118.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(SnTe2)2
Sr
1.00 · 14.3%
Te
4.00 · 57.1%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.4977
eV/atom
Corrected total energy
-25.7456
eV
Raw total energy
-25.7455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1039
eV
DOS at Fermi level
2.7578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

SnTe Te SrTe

Computed at

2018-06-01 01:59:27

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: agm002189653).

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 agm002189653
data_agm002189653
_cell_length_a     7.11458
_cell_length_b     7.11471
_cell_length_c     7.11405
_cell_angle_alpha  105.34074
_cell_angle_beta   105.34118
_cell_angle_gamma  118.09196
_cell_volume       272.43184
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.82709 0.29460 0.12173 1.00000
  Te2 Te 0.70543 0.82717 0.53251 1.00000
  Te3 Te 0.29457 0.17283 0.46749 1.00000
  Te4 Te 0.17291 0.70540 0.87827 1.00000
  Sn1 Sn 0.74993 0.24996 0.49992 1.00000
  Sn2 Sn 0.25007 0.75004 0.50008 1.00000
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