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CsDy3NbS9

Alexandria ALEX

Alex-ID: agm018401413 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsDy3NbS9
Alex-ID
agm018401413
Elements
4
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
713.96
ų
Cell a
5.5926
Å
Cell b
7.8953
Å
Cell c
16.2870
Å
α angle
83.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsDy3NbS9
Cs
2.00 · 7.1%
Dy
6.00 · 21.4%
Nb
2.00 · 7.1%
S
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-1.8892
eV/atom
Corrected total energy
-176.6670
eV
Raw total energy
-164.7247
eV

Electronic Structure

Indirect band gap
0.1619
eV
Direct band gap
0.3166
eV
DOS at Fermi level
2.4801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D9_72_spg11

Decomposition

NbS3 Dy2S3 Cs3Nb2S11 NbS2

Computed at

2024-11-01 10:07:27.646870

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: agm018401413).

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 agm018401413
data_agm018401413
_cell_length_a     5.59259
_cell_length_b     7.89532
_cell_length_c     16.28698
_cell_angle_alpha  83.10888
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       713.96064
_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 0.75000 0.46375 0.64239 1.00000
  Cs2 Cs 0.25000 0.53625 0.35761 1.00000
  Dy1 Dy 0.75000 0.04930 0.30078 1.00000
  Dy2 Dy 0.25000 0.95070 0.69922 1.00000
  Dy3 Dy 0.75000 0.10862 0.07271 1.00000
  Dy4 Dy 0.25000 0.89138 0.92729 1.00000
  Dy5 Dy 0.75000 0.60404 0.07774 1.00000
  Dy6 Dy 0.25000 0.39596 0.92226 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  S1 S 0.06063 0.16112 0.80682 1.00000
  S2 S 0.56063 0.83888 0.19318 1.00000
  S3 S 0.93937 0.83888 0.19318 1.00000
  S4 S 0.43937 0.16112 0.80682 1.00000
  S5 S 0.93940 0.31499 0.19406 1.00000
  S6 S 0.43940 0.68501 0.80594 1.00000
  S7 S 0.06060 0.68501 0.80594 1.00000
  S8 S 0.56060 0.31499 0.19406 1.00000
  S9 S 0.75000 0.24182 0.43211 1.00000
  S10 S 0.25000 0.75818 0.56789 1.00000
  S11 S 0.75000 0.38990 0.96255 1.00000
  S12 S 0.25000 0.61010 0.03745 1.00000
  S13 S 0.75000 0.79183 0.43203 1.00000
  S14 S 0.25000 0.20817 0.56797 1.00000
  S15 S 0.75000 0.87737 0.96699 1.00000
  S16 S 0.25000 0.12263 0.03301 1.00000
  S17 S 0.75000 0.96797 0.62943 1.00000
  S18 S 0.25000 0.03203 0.37057 1.00000
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