Navigation

HEAS Data Platform · Materials Science Database

Tm3Sc5S

Alexandria ALEX

Alex-ID: agm072393676 · Space group: Pmmm (#47)

Basic Information

Formula
Tm3Sc5S
Alex-ID
agm072393676
Elements
3
Sites
9
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
231.93
ų
Cell a
5.1399
Å
Cell b
6.7028
Å
Cell c
6.7322
Å
α angle
89.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Sc5S
Tm
3.00 · 33.3%
Sc
5.00 · 55.6%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.3854
eV/atom
Corrected total energy
-52.6681
eV
Raw total energy
-52.0046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
15.5394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1352_spg35

Decomposition

Tm4S3 Tm Sc

Computed at

2024-09-24 21:59:37.031002

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: agm072393676).

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 agm072393676
data_agm072393676
_cell_length_a     5.13989
_cell_length_b     6.70283
_cell_length_c     6.73222
_cell_angle_alpha  89.59991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.93149
_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 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.76337 0.75841 1.00000
  Sc3 Sc 0.00000 0.23663 0.24159 1.00000
  Sc4 Sc 0.00000 0.76359 0.23840 1.00000
  Sc5 Sc 0.00000 0.23641 0.76160 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
Get direct link