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Tm2Sc2S5

Alexandria ALEX

Alex-ID: agm010056578 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Sc2S5
Alex-ID
agm010056578
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.64
ų
Cell a
6.6294
Å
Cell b
6.6294
Å
Cell c
9.1342
Å
α angle
61.52
°
β angle
61.52
°
γ angle
32.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Sc2S5
Tm
2.00 · 22.2%
Sc
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-2.3470
eV/atom
Corrected total energy
-63.3665
eV
Raw total energy
-60.0492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
3.7939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Tm3S4 Tm2(ScS2)3 Sc5S6

Computed at

2024-04-24 10:03:18.550434

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: agm010056578).

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 agm010056578
data_agm010056578
_cell_length_a     6.62942
_cell_length_b     6.62942
_cell_length_c     9.13424
_cell_angle_alpha  61.52466
_cell_angle_beta   61.52466
_cell_angle_gamma  32.98868
_cell_volume       189.63825
_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 0.59576 0.59576 0.11438 1.00000
  Tm2 Tm 0.40424 0.40424 0.88562 1.00000
  Sc1 Sc 0.79753 0.79753 0.30904 1.00000
  Sc2 Sc 0.20247 0.20247 0.69096 1.00000
  S1 S 0.60879 0.60879 0.59674 1.00000
  S2 S 0.39121 0.39121 0.40326 1.00000
  S3 S 0.79452 0.79452 0.79780 1.00000
  S4 S 0.20548 0.20548 0.20220 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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