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Sr3TeS6

Alexandria ALEX

Alex-ID: agm003575697 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr3TeS6
Alex-ID
agm003575697
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
581.63
ų
Cell a
5.8939
Å
Cell b
10.1142
Å
Cell c
10.1142
Å
α angle
105.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3TeS6
Sr
6.00 · 30.0%
Te
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-1.5084
eV/atom
Corrected total energy
-96.1176
eV
Raw total energy
-88.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
7.1646
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

SrTeS3 SrS20 SrS

Computed at

2022-04-26 02:27:52.569880

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: agm003575697).

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 agm003575697
data_agm003575697
_cell_length_a     5.89390
_cell_length_b     10.11417
_cell_length_c     10.11417
_cell_angle_alpha  105.27362
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       581.62909
_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 0.47773 0.92455 0.71590 1.00000
  Sr2 Sr 0.97773 0.71590 0.92455 1.00000
  Sr3 Sr 0.40608 0.39757 0.60243 1.00000
  Sr4 Sr 0.90608 0.60243 0.39757 1.00000
  Sr5 Sr 0.97773 0.07545 0.28410 1.00000
  Sr6 Sr 0.47773 0.28410 0.07545 1.00000
  Te1 Te 0.01233 0.19137 0.80863 1.00000
  Te2 Te 0.51233 0.80863 0.19137 1.00000
  S1 S 0.19160 0.67233 0.65576 1.00000
  S2 S 0.69160 0.65576 0.67233 1.00000
  S3 S 0.16623 0.41697 0.89235 1.00000
  S4 S 0.66623 0.89235 0.41697 1.00000
  S5 S 0.27040 0.99737 0.00263 1.00000
  S6 S 0.62542 0.22783 0.77217 1.00000
  S7 S 0.12542 0.77217 0.22783 1.00000
  S8 S 0.77040 0.00263 0.99737 1.00000
  S9 S 0.16623 0.10765 0.58303 1.00000
  S10 S 0.66623 0.58303 0.10765 1.00000
  S11 S 0.19160 0.34424 0.32767 1.00000
  S12 S 0.69160 0.32767 0.34424 1.00000
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