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CsDyCuS2

Alexandria ALEX

Alex-ID: agm004995486 · Space group: P2/c (#13)

Basic Information

Formula
CsDyCuS2
Alex-ID
agm004995486
Elements
4
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
296.74
ų
Cell a
4.7499
Å
Cell b
8.0659
Å
Cell c
7.8656
Å
α angle
100.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsDyCuS2
Cs
2.00 · 20.0%
Dy
2.00 · 20.0%
Cu
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3794
eV/atom
Formation energy
-1.3537
eV/atom
Corrected total energy
-49.2867
eV
Raw total energy
-46.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1549_spg13

Decomposition

CsDyS2 Cu

Computed at

2022-08-04 23:01:04.539899

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: agm004995486).

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 agm004995486
data_agm004995486
_cell_length_a     4.74985
_cell_length_b     8.06593
_cell_length_c     7.86560
_cell_angle_alpha  100.03423
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.73755
_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
  Cs1 Cs 0.17707 0.50000 0.75000 1.00000
  Cs2 Cs 0.82293 0.50000 0.25000 1.00000
  Dy1 Dy 0.49448 0.00000 0.25000 1.00000
  Dy2 Dy 0.50552 0.00000 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.68322 0.79224 0.96422 1.00000
  S2 S 0.68322 0.20776 0.53578 1.00000
  S3 S 0.31678 0.79224 0.46422 1.00000
  S4 S 0.31678 0.20776 0.03578 1.00000
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