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SrSnTe2

Alexandria ALEX

Alex-ID: agm005671853 · Space group: R-3m (#166)

Basic Information

Formula
SrSnTe2
Alex-ID
agm005671853
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.28
ų
Cell a
4.6455
Å
Cell b
8.0465
Å
Cell c
8.1143
Å
α angle
99.50
°
β angle
106.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSnTe2
Sr
2.00 · 25.0%
Sn
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.9681
eV/atom
Corrected total energy
-31.6961
eV
Raw total energy
-31.6961
eV

Electronic Structure

Indirect band gap
1.1819
eV
Direct band gap
1.1819
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_792_spg166

Decomposition

SnTe SrTe

Computed at

2023-07-13 14:15:32.261332

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: agm005671853).

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 agm005671853
data_agm005671853
_cell_length_a     4.64553
_cell_length_b     8.04647
_cell_length_c     8.11431
_cell_angle_alpha  99.50150
_cell_angle_beta   106.63389
_cell_angle_gamma  90.00002
_cell_volume       286.27587
_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 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.74885 0.25000 1.00000 1.00000
  Sn2 Sn 0.25115 0.75000 0.00000 1.00000
  Te1 Te 0.86997 0.62316 0.23948 1.00000
  Te2 Te 0.36951 0.12316 0.23948 1.00000
  Te3 Te 0.63049 0.87684 0.76052 1.00000
  Te4 Te 0.13003 0.37684 0.76052 1.00000
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