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Ce3Y2S5

Alexandria ALEX

Alex-ID: agm044147617 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Y2S5
Alex-ID
agm044147617
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.31
ų
Cell a
6.9352
Å
Cell b
6.9352
Å
Cell c
9.7733
Å
α angle
61.63
°
β angle
118.37
°
γ angle
146.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y2S5
Ce
3.00 · 30.0%
Y
2.00 · 20.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-2.3643
eV/atom
Corrected total energy
-75.0079
eV
Raw total energy
-71.6906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
16.0526
Total magnetisation
2.3112
μB

Additional Information

Prototype ID

A2B3C5_199_spg12

Decomposition

CeY2S3 Ce2YS3

Computed at

2024-12-23 21:04:48

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: agm044147617).

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 agm044147617
data_agm044147617
_cell_length_a     6.93525
_cell_length_b     6.93525
_cell_length_c     9.77326
_cell_angle_alpha  61.63277
_cell_angle_beta   118.36723
_cell_angle_gamma  146.83820
_cell_volume       223.31192
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.60054 0.39946 0.89790 1.00000
  Ce3 Ce 0.39946 0.60054 0.10210 1.00000
  Y1 Y 0.80087 0.19913 0.70205 1.00000
  Y2 Y 0.19913 0.80087 0.29795 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.60650 0.39350 0.40268 1.00000
  S3 S 0.39350 0.60650 0.59732 1.00000
  S4 S 0.20388 0.79612 0.79705 1.00000
  S5 S 0.79612 0.20388 0.20295 1.00000
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