Navigation

HEAS Data Platform · Materials Science Database

Tm(Sc2S)4

Alexandria ALEX

Alex-ID: agm006048890 · Space group: C2/m (#12)

Basic Information

Formula
Tm(Sc2S)4
Alex-ID
agm006048890
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.92
ų
Cell a
3.5513
Å
Cell b
8.9193
Å
Cell c
9.3188
Å
α angle
81.19
°
β angle
79.02
°
γ angle
78.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Sc2S)4
Tm
1.00 · 7.7%
Sc
8.00 · 61.5%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-1.3079
eV/atom
Corrected total energy
-88.6362
eV
Raw total energy
-85.9823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9907
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB4C8_1_spg8

Decomposition

Tm4ScS5 Sc6S5 Sc

Computed at

2023-08-30 21:00:03.215473

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: agm006048890).

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 agm006048890
data_agm006048890
_cell_length_a     3.55127
_cell_length_b     8.91934
_cell_length_c     9.31883
_cell_angle_alpha  81.19488
_cell_angle_beta   79.01556
_cell_angle_gamma  78.51703
_cell_volume       281.92456
_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 0.51568 0.00173 0.96692 1.00000
  Sc1 Sc 0.14162 0.33747 0.37929 1.00000
  Sc2 Sc 0.55443 0.67043 0.22071 1.00000
  Sc3 Sc 0.47700 0.33296 0.71304 1.00000
  Sc4 Sc 0.88990 0.66584 0.55436 1.00000
  Sc5 Sc 0.85097 0.00694 0.29111 1.00000
  Sc6 Sc 0.21165 0.68201 0.89469 1.00000
  Sc7 Sc 0.18041 0.99647 0.64270 1.00000
  Sc8 Sc 0.81978 0.32141 0.03903 1.00000
  S1 S 0.36817 0.83690 0.42676 1.00000
  S2 S 0.84586 0.50776 0.80052 1.00000
  S3 S 0.18558 0.49566 0.13318 1.00000
  S4 S 0.66325 0.16648 0.50703 1.00000
Get direct link