Navigation

HEAS Data Platform · Materials Science Database

Cr3Sn3S8

Alexandria ALEX

Alex-ID: agm009742012 · Space group: R-3m (#166)

Basic Information

Formula
Cr3Sn3S8
Alex-ID
agm009742012
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
312.98
ų
Cell a
8.0237
Å
Cell b
8.0237
Å
Cell c
8.0237
Å
α angle
53.87
°
β angle
53.87
°
γ angle
53.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Sn3S8
Cr
3.00 · 21.4%
Sn
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.8999
eV/atom
Corrected total energy
-86.4974
eV
Raw total energy
-81.1897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0914
eV
DOS at Fermi level
2.9581
Total magnetisation
8.0881
μB

Additional Information

Prototype ID

A3B3C8_49_spg166

Decomposition

SnS Cr2S3 CrS2

Computed at

2024-05-10 16:56:03.529843

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: agm009742012).

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 agm009742012
data_agm009742012
_cell_length_a     8.02370
_cell_length_b     8.02370
_cell_length_c     8.02370
_cell_angle_alpha  53.87386
_cell_angle_beta   53.87386
_cell_angle_gamma  53.87386
_cell_volume       312.97506
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.62569 0.62569 0.62569 1.00000
  Sn2 Sn 0.37431 0.37431 0.37431 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.22409 0.22409 0.22409 1.00000
  S2 S 0.79794 0.25304 0.25304 1.00000
  S3 S 0.25304 0.25304 0.79794 1.00000
  S4 S 0.25304 0.79794 0.25304 1.00000
  S5 S 0.77591 0.77591 0.77591 1.00000
  S6 S 0.20206 0.74696 0.74696 1.00000
  S7 S 0.74696 0.74696 0.20206 1.00000
  S8 S 0.74696 0.20206 0.74696 1.00000
Get direct link