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Dy3(TmS2)2

Alexandria ALEX

Alex-ID: agm005693694 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy3(TmS2)2
Alex-ID
agm005693694
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
200.76
ų
Cell a
3.8204
Å
Cell b
3.8204
Å
Cell c
15.8832
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(TmS2)2
Dy
3.00 · 33.3%
Tm
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-2.0294
eV/atom
Corrected total energy
-57.5282
eV
Raw total energy
-54.8744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6862
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Dy4TmS5 Dy2TmS3 Tm

Computed at

2023-06-30 21:51:24.693809

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: agm005693694).

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 agm005693694
data_agm005693694
_cell_length_a     3.82044
_cell_length_b     3.82044
_cell_length_c     15.88318
_cell_angle_alpha  90.00732
_cell_angle_beta   89.99267
_cell_angle_gamma  120.00161
_cell_volume       200.76479
_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 0.66643 0.33357 0.41002 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.33357 0.66643 0.58998 1.00000
  Tm1 Tm 0.66693 0.33307 0.79519 1.00000
  Tm2 Tm 0.33307 0.66693 0.20481 1.00000
  S1 S 0.33347 0.66653 0.89539 1.00000
  S2 S 0.99972 0.00028 0.30254 1.00000
  S3 S 0.00028 0.99972 0.69746 1.00000
  S4 S 0.66653 0.33347 0.10461 1.00000
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