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Dy2Y(TmS2)3

Alexandria ALEX

Alex-ID: agm032246309 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y(TmS2)3
Alex-ID
agm032246309
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.89
ų
Cell a
8.6567
Å
Cell b
8.6567
Å
Cell c
7.7663
Å
α angle
77.13
°
β angle
102.87
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y(TmS2)3
Dy
2.00 · 16.7%
Y
1.00 · 8.3%
Tm
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-2.2967
eV/atom
Corrected total energy
-81.4107
eV
Raw total energy
-77.4299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
5.5851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

YTm2S3 Dy2TmS3

Computed at

2024-12-09 19:50:10

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: agm032246309).

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 agm032246309
data_agm032246309
_cell_length_a     8.65666
_cell_length_b     8.65666
_cell_length_c     7.76630
_cell_angle_alpha  77.13413
_cell_angle_beta   102.86587
_cell_angle_gamma  154.16724
_cell_volume       246.89312
_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 0.16594 0.83406 0.33477 1.00000
  Dy2 Dy 0.83406 0.16594 0.66523 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83278 0.16722 0.16786 1.00000
  Tm3 Tm 0.16722 0.83278 0.83214 1.00000
  S1 S 0.66736 0.33264 0.58818 1.00000
  S2 S 0.33364 0.66636 0.92095 1.00000
  S3 S 0.33264 0.66736 0.41182 1.00000
  S4 S 0.00217 0.99783 0.75635 1.00000
  S5 S 0.99783 0.00217 0.24365 1.00000
  S6 S 0.66636 0.33364 0.07905 1.00000
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