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Ce4DyS5O4

Alexandria ALEX

Alex-ID: agm021103716 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce4DyS5O4
Alex-ID
agm021103716
Elements
4
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
260.17
ų
Cell a
3.8789
Å
Cell b
3.8789
Å
Cell c
17.5074
Å
α angle
83.65
°
β angle
96.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4DyS5O4
Ce
4.00 · 28.6%
Dy
1.00 · 7.1%
S
5.00 · 35.7%
O
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-3.0926
eV/atom
Corrected total energy
-112.1053
eV
Raw total energy
-105.9788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.4022
Total magnetisation
1.3031
μB

Additional Information

Prototype ID

AB4C4D5_1_spg139

Decomposition

Ce4S6O CeSO Ce4S3O4 Dy2SO2

Computed at

2024-12-04 04:41:38

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: agm021103716).

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 agm021103716
data_agm021103716
_cell_length_a     3.87893
_cell_length_b     3.87893
_cell_length_c     17.50737
_cell_angle_alpha  83.64535
_cell_angle_beta   96.35465
_cell_angle_gamma  89.99971
_cell_volume       260.17076
_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 0.30471 0.69529 0.61691 1.00000
  Ce2 Ce 0.68924 0.31076 0.38308 1.00000
  Ce3 Ce 0.11404 0.88596 0.23256 1.00000
  Ce4 Ce 0.87994 0.12006 0.76743 1.00000
  Dy1 Dy 0.49763 0.50237 0.00002 1.00000
  S1 S 0.77314 0.22686 0.55310 1.00000
  S2 S 0.41843 0.58157 0.84360 1.00000
  S3 S 0.22079 0.77921 0.44688 1.00000
  S4 S 0.57578 0.42422 0.15643 1.00000
  S5 S 0.99759 0.00241 0.00007 1.00000
  O1 O 0.14980 0.35022 0.30412 1.00000
  O2 O 0.64978 0.85020 0.30412 1.00000
  O3 O 0.84421 0.65580 0.69586 1.00000
  O4 O 0.34420 0.15579 0.69586 1.00000
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