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Sm2(TmS2)3

Alexandria ALEX

Alex-ID: agm005603389 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(TmS2)3
Alex-ID
agm005603389
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.40
ų
Cell a
6.7658
Å
Cell b
6.7446
Å
Cell c
6.8011
Å
α angle
80.46
°
β angle
70.70
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(TmS2)3
Sm
2.00 · 18.2%
Tm
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4206
eV/atom
Corrected total energy
-74.2533
eV
Raw total energy
-70.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Sm2(TmS2)3

Computed at

2023-06-13 00:00:45.647583

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: agm005603389).

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 agm005603389
data_agm005603389
_cell_length_a     6.76581
_cell_length_b     6.74461
_cell_length_c     6.80111
_cell_angle_alpha  80.45584
_cell_angle_beta   70.69622
_cell_angle_gamma  59.89597
_cell_volume       253.39696
_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
  Sm1 Sm 0.16522 0.66955 0.50000 1.00000
  Sm2 Sm 0.83478 0.33045 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.33623 0.32754 0.00000 1.00000
  Tm3 Tm 0.66377 0.67246 1.00000 1.00000
  S1 S 0.41233 0.66849 0.76341 1.00000
  S2 S 0.74334 0.00000 0.75861 1.00000
  S3 S 0.08083 0.33151 0.76341 1.00000
  S4 S 0.25666 1.00000 0.24139 1.00000
  S5 S 0.58767 0.33151 0.23659 1.00000
  S6 S 0.91917 0.66849 0.23659 1.00000
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