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DyAgS2

Alexandria ALEX

Alex-ID: agm047498792 · Space group: C2/m (#12)

Basic Information

Formula
DyAgS2
Alex-ID
agm047498792
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.42
ų
Cell a
8.0163
Å
Cell b
8.0163
Å
Cell c
9.6019
Å
α angle
74.42
°
β angle
105.58
°
γ angle
150.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAgS2
Dy
3.00 · 25.0%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-1.6381
eV/atom
Corrected total energy
-66.7868
eV
Raw total energy
-62.8061
eV

Electronic Structure

Indirect band gap
2.1557
eV
Direct band gap
2.2553
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12280_spg12

Decomposition

DyAgS2

Computed at

2024-10-28 17:11:07

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: agm047498792).

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 agm047498792
data_agm047498792
_cell_length_a     8.01629
_cell_length_b     8.01629
_cell_length_c     9.60193
_cell_angle_alpha  74.41937
_cell_angle_beta   105.58063
_cell_angle_gamma  150.77549
_cell_volume       289.41637
_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 0.83529 0.16471 0.66485 1.00000
  Dy2 Dy 0.16471 0.83529 0.33515 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.82415 0.17585 0.06171 1.00000
  Ag3 Ag 0.17585 0.82415 0.93829 1.00000
  S1 S 0.31757 0.68243 0.85627 1.00000
  S2 S 0.65712 0.34288 0.52082 1.00000
  S3 S 0.68243 0.31757 0.14373 1.00000
  S4 S 0.98843 0.01157 0.18992 1.00000
  S5 S 0.01157 0.98843 0.81008 1.00000
  S6 S 0.34288 0.65712 0.47918 1.00000
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