Navigation

HEAS Data Platform · Materials Science Database

TeS4F

Alexandria ALEX

Alex-ID: agm005751935 · Space group: P1 (#1)

Basic Information

Formula
TeS4F
Alex-ID
agm005751935
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.55
ų
Cell a
6.0503
Å
Cell b
7.2980
Å
Cell c
6.3928
Å
α angle
42.29
°
β angle
73.55
°
γ angle
97.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeS4F
Te
1.00 · 16.7%
S
4.00 · 66.7%
F
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.7603
eV/atom
Corrected total energy
-25.6340
eV
Raw total energy
-22.9802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3010_spg1

Decomposition

Te3S13 S5F TeF4

Computed at

2023-08-05 02:47:46.946877

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: agm005751935).

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 agm005751935
data_agm005751935
_cell_length_a     6.05028
_cell_length_b     7.29797
_cell_length_c     6.39282
_cell_angle_alpha  42.29268
_cell_angle_beta   73.55062
_cell_angle_gamma  97.26365
_cell_volume       155.55325
_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 0.01764 0.52734 0.47789 1.00000
  S1 S 0.16094 0.16291 0.54882 1.00000
  S2 S 0.74072 0.75721 0.53351 1.00000
  S3 S 0.87134 0.70813 0.01570 1.00000
  S4 S 0.04806 0.20452 0.07649 1.00000
  F1 F 0.65013 0.15616 0.85538 1.00000
Get direct link