Navigation

HEAS Data Platform · Materials Science Database

Ba2(DyS2)3

Alexandria ALEX

Alex-ID: agm005603328 · Space group: C2/m (#12)

Basic Information

Formula
Ba2(DyS2)3
Alex-ID
agm005603328
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.25
ų
Cell a
6.9925
Å
Cell b
6.9882
Å
Cell c
7.6463
Å
α angle
81.26
°
β angle
72.33
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(DyS2)3
Ba
2.00 · 18.2%
Dy
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-2.4412
eV/atom
Corrected total energy
-69.2749
eV
Raw total energy
-65.2941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Dy5S6 Ba(DyS2)2 BaS

Computed at

2023-06-12 23:43:45.322073

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: agm005603328).

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 agm005603328
data_agm005603328
_cell_length_a     6.99247
_cell_length_b     6.98821
_cell_length_c     7.64634
_cell_angle_alpha  81.26499
_cell_angle_beta   72.32937
_cell_angle_gamma  59.97985
_cell_volume       308.24909
_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
  Ba1 Ba 0.16717 0.66566 0.50000 1.00000
  Ba2 Ba 0.83283 0.33434 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33519 0.32962 1.00000 1.00000
  Dy3 Dy 0.66481 0.67038 0.00000 1.00000
  S1 S 0.40205 0.66480 0.79314 1.00000
  S2 S 0.73801 0.00000 0.79086 1.00000
  S3 S 0.06685 0.33520 0.79314 1.00000
  S4 S 0.26199 1.00000 0.20914 1.00000
  S5 S 0.59795 0.33520 0.20686 1.00000
  S6 S 0.93315 0.66480 0.20686 1.00000
Get direct link