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Tm(ScS2)2

Alexandria ALEX

Alex-ID: agm014359692 · Space group: Imma (#74)

Basic Information

Formula
Tm(ScS2)2
Alex-ID
agm014359692
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
296.31
ų
Cell a
7.4596
Å
Cell b
7.4596
Å
Cell c
7.4596
Å
α angle
119.90
°
β angle
118.80
°
γ angle
91.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ScS2)2
Tm
2.00 · 14.3%
Sc
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-2.3666
eV/atom
Corrected total energy
-100.4207
eV
Raw total energy
-95.1131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Sc5S6 Tm2S3 Sc3S4

Computed at

2025-01-03 14:17:33

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: agm014359692).

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 agm014359692
data_agm014359692
_cell_length_a     7.45958
_cell_length_b     7.45958
_cell_length_c     7.45958
_cell_angle_alpha  119.89828
_cell_angle_beta   118.79975
_cell_angle_gamma  91.13387
_cell_volume       296.30540
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.50000 0.00000 0.50000 1.00000
  S1 S 0.74884 0.24239 0.99355 1.00000
  S2 S 0.25116 0.24471 0.49355 1.00000
  S3 S 0.74884 0.75529 0.50645 1.00000
  S4 S 0.25116 0.75761 0.00645 1.00000
  S5 S 0.24143 0.75410 0.48733 1.00000
  S6 S 0.23322 0.24590 0.98733 1.00000
  S7 S 0.76678 0.75410 0.01267 1.00000
  S8 S 0.75857 0.24590 0.51267 1.00000
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