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DyTm2(ScS2)3

Alexandria ALEX

Alex-ID: agm034256285 · Space group: C2/m (#12)

Basic Information

Formula
DyTm2(ScS2)3
Alex-ID
agm034256285
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.32
ų
Cell a
8.4540
Å
Cell b
8.4540
Å
Cell c
7.5636
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm2(ScS2)3
Dy
1.00 · 8.3%
Tm
2.00 · 16.7%
Sc
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-2.2366
eV/atom
Corrected total energy
-84.1458
eV
Raw total energy
-80.1651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.5281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Dy2TmS3 DyTm4S5 ScS

Computed at

2025-04-01 21:44:36

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: agm034256285).

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 agm034256285
data_agm034256285
_cell_length_a     8.45404
_cell_length_b     8.45404
_cell_length_c     7.56358
_cell_angle_alpha  77.03134
_cell_angle_beta   102.96866
_cell_angle_gamma  154.15540
_cell_volume       229.32239
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16351 0.83649 0.32909 1.00000
  Tm2 Tm 0.83649 0.16351 0.67091 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.83301 0.16699 0.16508 1.00000
  Sc3 Sc 0.16699 0.83301 0.83492 1.00000
  S1 S 0.66956 0.33044 0.59105 1.00000
  S2 S 0.33337 0.66663 0.92393 1.00000
  S3 S 0.33044 0.66956 0.40895 1.00000
  S4 S 0.00410 0.99590 0.76325 1.00000
  S5 S 0.99590 0.00410 0.23675 1.00000
  S6 S 0.66663 0.33337 0.07607 1.00000
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