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La2DyS3

Alexandria ALEX

Alex-ID: agm005649300 · Space group: C2/m (#12)

Basic Information

Formula
La2DyS3
Alex-ID
agm005649300
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.55
ų
Cell a
7.0435
Å
Cell b
7.0435
Å
Cell c
7.0806
Å
α angle
99.58
°
β angle
99.58
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2DyS3
La
4.00 · 33.3%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.4413
eV/atom
Corrected total energy
-82.9769
eV
Raw total energy
-78.9962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.8659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

La4DyS5 LaDy4S5

Computed at

2023-08-25 03:58:31.073348

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: agm005649300).

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 agm005649300
data_agm005649300
_cell_length_a     7.04347
_cell_length_b     7.04347
_cell_length_c     7.08064
_cell_angle_alpha  99.58320
_cell_angle_beta   99.58320
_cell_angle_gamma  120.08942
_cell_volume       286.54717
_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
  La1 La 0.83334 0.16666 0.50000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  La3 La 0.17044 0.82956 0.50000 1.00000
  La4 La 0.49623 0.50377 0.50000 1.00000
  Dy1 Dy 0.00046 0.99954 1.00000 1.00000
  Dy2 Dy 0.66621 0.33379 0.00000 1.00000
  S1 S 0.60084 0.93417 0.76703 1.00000
  S2 S 0.06583 0.39916 0.23297 1.00000
  S3 S 0.90939 0.58754 0.76272 1.00000
  S4 S 0.25421 0.24272 0.76272 1.00000
  S5 S 0.41246 0.09061 0.23728 1.00000
  S6 S 0.75728 0.74579 0.23728 1.00000
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