Navigation

HEAS Data Platform · Materials Science Database

Tm4Sc3S8

Alexandria ALEX

Alex-ID: agm047170936 · Space group: R-3m (#166)

Basic Information

Formula
Tm4Sc3S8
Alex-ID
agm047170936
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
302.60
ų
Cell a
7.5596
Å
Cell b
7.5596
Å
Cell c
7.5596
Å
α angle
59.59
°
β angle
59.59
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Sc3S8
Tm
4.00 · 26.7%
Sc
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-2.3273
eV/atom
Corrected total energy
-104.8095
eV
Raw total energy
-99.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5142
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C8_160_spg166

Decomposition

Tm2(ScS2)3 Tm5S6 ScS

Computed at

2025-03-13 01:59:42

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: agm047170936).

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 agm047170936
data_agm047170936
_cell_length_a     7.55958
_cell_length_b     7.55958
_cell_length_c     7.55958
_cell_angle_alpha  59.58509
_cell_angle_beta   59.58509
_cell_angle_gamma  59.58509
_cell_volume       302.59537
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  S1 S 0.25331 0.25331 0.25331 1.00000
  S2 S 0.74669 0.74669 0.74669 1.00000
  S3 S 0.74643 0.74643 0.26016 1.00000
  S4 S 0.25357 0.25357 0.73984 1.00000
  S5 S 0.26016 0.74643 0.74643 1.00000
  S6 S 0.73984 0.25357 0.25357 1.00000
  S7 S 0.74643 0.26016 0.74643 1.00000
  S8 S 0.25357 0.73984 0.25357 1.00000
Get direct link