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SmDy2(AgS2)3

Alexandria ALEX

Alex-ID: agm043676096 · Space group: C2/m (#12)

Basic Information

Formula
SmDy2(AgS2)3
Alex-ID
agm043676096
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.10
ų
Cell a
7.0271
Å
Cell b
7.0271
Å
Cell c
6.5609
Å
α angle
79.74
°
β angle
100.26
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2(AgS2)3
Sm
1.00 · 8.3%
Dy
2.00 · 16.7%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-1.6052
eV/atom
Corrected total energy
-66.5118
eV
Raw total energy
-62.5311
eV

Electronic Structure

Indirect band gap
2.0264
eV
Direct band gap
2.1921
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SmAgS2 DyAgS2

Computed at

2024-10-28 17:20:30

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: agm043676096).

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 agm043676096
data_agm043676096
_cell_length_a     7.02706
_cell_length_b     7.02706
_cell_length_c     6.56090
_cell_angle_alpha  79.73588
_cell_angle_beta   100.26412
_cell_angle_gamma  59.98576
_cell_volume       262.10345
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33317 0.33317 0.00000 1.00000
  Dy2 Dy 0.66683 0.66683 0.00000 1.00000
  Ag1 Ag 0.16593 0.16593 0.50000 1.00000
  Ag2 Ag 0.83407 0.83407 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  S1 S 0.41948 0.91952 0.24175 1.00000
  S2 S 0.25814 0.74186 0.75628 1.00000
  S3 S 0.58052 0.08048 0.75825 1.00000
  S4 S 0.08048 0.58052 0.24175 1.00000
  S5 S 0.74186 0.25814 0.24372 1.00000
  S6 S 0.91952 0.41948 0.75825 1.00000
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