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Sr6Te3SeS2

Alexandria ALEX

Alex-ID: agm004635587 · Space group: C2/m (#12)

Basic Information

Formula
Sr6Te3SeS2
Alex-ID
agm004635587
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.19
ų
Cell a
7.8567
Å
Cell b
7.8567
Å
Cell c
7.9133
Å
α angle
99.53
°
β angle
99.53
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Te3SeS2
Sr
6.00 · 50.0%
Te
3.00 · 25.0%
Se
1.00 · 8.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-2.0092
eV/atom
Corrected total energy
-55.4183
eV
Raw total energy
-54.0914
eV

Electronic Structure

Indirect band gap
1.8393
eV
Direct band gap
2.2775
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

SrSe SrTe SrS

Computed at

2022-06-29 22:14:23.549255

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: agm004635587).

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 agm004635587
data_agm004635587
_cell_length_a     7.85666
_cell_length_b     7.85666
_cell_length_c     7.91334
_cell_angle_alpha  99.52828
_cell_angle_beta   99.52828
_cell_angle_gamma  119.99669
_cell_volume       399.18536
_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 0.92351 0.58408 0.77048 1.00000
  Sr2 Sr 0.73684 0.73684 0.22844 1.00000
  Sr3 Sr 0.07649 0.41592 0.22952 1.00000
  Sr4 Sr 0.58408 0.92351 0.77048 1.00000
  Sr5 Sr 0.26316 0.26316 0.77156 1.00000
  Sr6 Sr 0.41592 0.07649 0.22952 1.00000
  Te1 Te 0.16495 0.83505 0.50000 1.00000
  Te2 Te 0.83505 0.16495 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33317 0.66683 0.00000 1.00000
  S2 S 0.66683 0.33317 0.00000 1.00000
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