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Ce4(DyS2)11

Alexandria ALEX

Alex-ID: agm008530672 · Space group: C2/m (#12)

Basic Information

Formula
Ce4(DyS2)11
Alex-ID
agm008530672
Elements
3
Sites
37
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
887.29
ų
Cell a
19.7946
Å
Cell b
19.7946
Å
Cell c
11.3806
Å
α angle
88.30
°
β angle
91.70
°
γ angle
168.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4(DyS2)11
Ce
4.00 · 10.8%
Dy
11.00 · 29.7%
S
22.00 · 59.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4695
eV/atom
Corrected total energy
-256.5532
eV
Raw total energy
-241.9570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
27.0749
Total magnetisation
4.0656
μB

Additional Information

Prototype ID

A4B11C22_0_spg12

Decomposition

Ce4(DyS2)11

Computed at

2024-12-25 00:17:12

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: agm008530672).

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 agm008530672
data_agm008530672
_cell_length_a     19.79464
_cell_length_b     19.79464
_cell_length_c     11.38060
_cell_angle_alpha  88.29743
_cell_angle_beta   91.70257
_cell_angle_gamma  168.51755
_cell_volume       887.29408
_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
  Ce1 Ce 0.10483 0.89517 0.51076 1.00000
  Ce2 Ce 0.89517 0.10483 0.48924 1.00000
  Ce3 Ce 0.36746 0.63254 0.84818 1.00000
  Ce4 Ce 0.63254 0.36746 0.15182 1.00000
  Dy1 Dy 0.79794 0.20206 0.55875 1.00000
  Dy2 Dy 0.20206 0.79794 0.44125 1.00000
  Dy3 Dy 0.46126 0.53874 0.76992 1.00000
  Dy4 Dy 0.53874 0.46126 0.23008 1.00000
  Dy5 Dy 0.65805 0.34195 0.80147 1.00000
  Dy6 Dy 0.34195 0.65805 0.19853 1.00000
  Dy7 Dy 0.26438 0.73562 0.85145 1.00000
  Dy8 Dy 0.73562 0.26438 0.14855 1.00000
  Dy9 Dy 0.07026 0.92974 0.85857 1.00000
  Dy10 Dy 0.92974 0.07026 0.14143 1.00000
  Dy11 Dy 0.00000 0.00000 0.50000 1.00000
  S1 S 0.08836 0.91164 0.25297 1.00000
  S2 S 0.91164 0.08836 0.74703 1.00000
  S3 S 0.18805 0.81195 0.19060 1.00000
  S4 S 0.81195 0.18805 0.80940 1.00000
  S5 S 0.27956 0.72044 0.09113 1.00000
  S6 S 0.72044 0.27956 0.90887 1.00000
  S7 S 0.44349 0.55651 0.99330 1.00000
  S8 S 0.55651 0.44349 0.00670 1.00000
  S9 S 0.13503 0.86497 0.95437 1.00000
  S10 S 0.86497 0.13503 0.04563 1.00000
  S11 S 0.59365 0.40635 0.70854 1.00000
  S12 S 0.40635 0.59365 0.29146 1.00000
  S13 S 0.45272 0.54728 0.52935 1.00000
  S14 S 0.54728 0.45272 0.47065 1.00000
  S15 S 0.35092 0.64908 0.59207 1.00000
  S16 S 0.64908 0.35092 0.40793 1.00000
  S17 S 0.16837 0.83163 0.64908 1.00000
  S18 S 0.83163 0.16837 0.35092 1.00000
  S19 S 0.00763 0.99237 0.74055 1.00000
  S20 S 0.99237 0.00763 0.25945 1.00000
  S21 S 0.25504 0.74496 0.61885 1.00000
  S22 S 0.74496 0.25504 0.38115 1.00000
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