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CeDy4S5

Alexandria ALEX

Alex-ID: agm015358394 · Space group: I4/m (#87)

Basic Information

Formula
CeDy4S5
Alex-ID
agm015358394
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
214.24
ų
Cell a
6.8009
Å
Cell b
6.8009
Å
Cell c
6.8009
Å
α angle
99.62
°
β angle
99.62
°
γ angle
131.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy4S5
Ce
1.00 · 10.0%
Dy
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.3380
eV/atom
Corrected total energy
-68.3661
eV
Raw total energy
-65.0488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.8785
Total magnetisation
0.6603
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

CeDy4S5

Computed at

2025-01-07 02:45:50

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: agm015358394).

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 agm015358394
data_agm015358394
_cell_length_a     6.80094
_cell_length_b     6.80094
_cell_length_c     6.80094
_cell_angle_alpha  99.62476
_cell_angle_beta   99.62476
_cell_angle_gamma  131.72918
_cell_volume       214.23517
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.70203 0.90064 0.60267 1.00000
  Dy2 Dy 0.90064 0.29797 0.19861 1.00000
  Dy3 Dy 0.09936 0.70203 0.80139 1.00000
  Dy4 Dy 0.29797 0.09936 0.39733 1.00000
  S1 S 0.39923 0.80466 0.20389 1.00000
  S2 S 0.60077 0.19534 0.79611 1.00000
  S3 S 0.80466 0.60077 0.40543 1.00000
  S4 S 0.00000 0.00000 0.00000 1.00000
  S5 S 0.19534 0.39923 0.59457 1.00000
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