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La3Sm2DyS6

Alexandria ALEX

Alex-ID: agm033697550 · Space group: C2/m (#12)

Basic Information

Formula
La3Sm2DyS6
Alex-ID
agm033697550
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.77
ų
Cell a
9.1045
Å
Cell b
9.1045
Å
Cell c
8.1470
Å
α angle
76.64
°
β angle
103.36
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm2DyS6
La
3.00 · 25.0%
Sm
2.00 · 16.7%
Dy
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-2.4292
eV/atom
Corrected total energy
-82.7478
eV
Raw total energy
-78.7671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
5.5684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LaSmS2 La3SmS4 LaDy4S5

Computed at

2025-01-22 01:10:08

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: agm033697550).

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 agm033697550
data_agm033697550
_cell_length_a     9.10446
_cell_length_b     9.10446
_cell_length_c     8.14698
_cell_angle_alpha  76.64171
_cell_angle_beta   103.35829
_cell_angle_gamma  154.27522
_cell_volume       284.76867
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83216 0.16784 0.16686 1.00000
  La3 La 0.16784 0.83216 0.83314 1.00000
  Sm1 Sm 0.83325 0.16675 0.66624 1.00000
  Sm2 Sm 0.16675 0.83325 0.33376 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33867 0.66133 0.91262 1.00000
  S2 S 0.66899 0.33101 0.57721 1.00000
  S3 S 0.66133 0.33867 0.08738 1.00000
  S4 S 0.00166 0.99834 0.23689 1.00000
  S5 S 0.99834 0.00166 0.76311 1.00000
  S6 S 0.33101 0.66899 0.42279 1.00000
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