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Dy2CuAgS4

Alexandria ALEX

Alex-ID: agm004869928 · Space group: Imma (#74)

Basic Information

Formula
Dy2CuAgS4
Alex-ID
agm004869928
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
358.32
ų
Cell a
7.7977
Å
Cell b
7.7977
Å
Cell c
8.5417
Å
α angle
123.20
°
β angle
123.20
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CuAgS4
Dy
4.00 · 25.0%
Cu
2.00 · 12.5%
Ag
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-1.5625
eV/atom
Corrected total energy
-90.4575
eV
Raw total energy
-85.1498
eV

Electronic Structure

Indirect band gap
1.3736
eV
Direct band gap
1.5024
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_472_spg15

Decomposition

CuS Dy2S3 Ag

Computed at

2023-01-30 14:57:12.041600

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: agm004869928).

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 agm004869928
data_agm004869928
_cell_length_a     7.79773
_cell_length_b     7.79773
_cell_length_c     8.54166
_cell_angle_alpha  123.20169
_cell_angle_beta   123.20177
_cell_angle_gamma  79.59895
_cell_volume       358.31724
_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 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 1.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.99999 0.00000 1.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00001 1.00000
  Ag2 Ag 1.00000 0.50000 0.49999 1.00000
  S1 S 0.25700 0.80939 0.03325 1.00000
  S2 S 0.69061 0.24300 0.46675 1.00000
  S3 S 0.30939 0.75699 0.53325 1.00000
  S4 S 0.74302 0.19061 0.96675 1.00000
  S5 S 0.76047 0.73968 0.04090 1.00000
  S6 S 0.76032 0.73953 0.45910 1.00000
  S7 S 0.23968 0.26047 0.54090 1.00000
  S8 S 0.23953 0.26032 0.95910 1.00000
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