Navigation

HEAS Data Platform · Materials Science Database

Tm2Sc3S4

Alexandria ALEX

Alex-ID: agm005693561 · Space group: P-3m1 (#164)

Basic Information

Formula
Tm2Sc3S4
Alex-ID
agm005693561
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
179.46
ų
Cell a
3.7057
Å
Cell b
3.7057
Å
Cell c
15.0909
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Sc3S4
Tm
2.00 · 22.2%
Sc
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-1.9740
eV/atom
Corrected total energy
-62.2133
eV
Raw total energy
-59.5595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8720
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Tm4ScS5 Sc6S5 Sc

Computed at

2023-06-30 21:55:27.145328

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: agm005693561).

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 agm005693561
data_agm005693561
_cell_length_a     3.70573
_cell_length_b     3.70573
_cell_length_c     15.09087
_cell_angle_alpha  90.00850
_cell_angle_beta   89.99149
_cell_angle_gamma  120.00333
_cell_volume       179.46396
_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 0.66693 0.33307 0.79013 1.00000
  Tm2 Tm 0.33307 0.66693 0.20987 1.00000
  Sc1 Sc 0.66643 0.33357 0.41523 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33357 0.66643 0.58477 1.00000
  S1 S 0.33348 0.66652 0.89995 1.00000
  S2 S 0.99971 0.00029 0.31693 1.00000
  S3 S 0.00029 0.99971 0.68307 1.00000
  S4 S 0.66652 0.33348 0.10005 1.00000
Get direct link