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Na3Tm(ScS3)2

Alexandria ALEX

Alex-ID: agm020794064 · Space group: C2/m (#12)

Basic Information

Formula
Na3Tm(ScS3)2
Alex-ID
agm020794064
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.60
ų
Cell a
8.8470
Å
Cell b
8.8470
Å
Cell c
7.9784
Å
α angle
73.71
°
β angle
73.71
°
γ angle
24.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tm(ScS3)2
Na
3.00 · 25.0%
Tm
1.00 · 8.3%
Sc
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-2.1083
eV/atom
Corrected total energy
-71.1557
eV
Raw total energy
-67.1749
eV

Electronic Structure

Indirect band gap
1.8366
eV
Direct band gap
1.9400
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaScS2 NaTmS2

Computed at

2024-10-14 10:18:15.942078

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: agm020794064).

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 agm020794064
data_agm020794064
_cell_length_a     8.84697
_cell_length_b     8.84697
_cell_length_c     7.97843
_cell_angle_alpha  73.71386
_cell_angle_beta   73.71386
_cell_angle_gamma  24.97982
_cell_volume       252.59743
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.16626 0.16626 0.16748 1.00000
  Na3 Na 0.83374 0.83374 0.83252 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.16855 0.16855 0.66409 1.00000
  Sc2 Sc 0.83145 0.83145 0.33591 1.00000
  S1 S 0.66304 0.66304 0.89306 1.00000
  S2 S 0.32528 0.32528 0.56304 1.00000
  S3 S 0.33696 0.33696 0.10694 1.00000
  S4 S 0.99063 0.99063 0.24192 1.00000
  S5 S 0.00937 0.00937 0.75808 1.00000
  S6 S 0.67472 0.67472 0.43696 1.00000
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