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Ce2YS3

Alexandria ALEX

Alex-ID: agm062168085 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2YS3
Alex-ID
agm062168085
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
268.94
ų
Cell a
8.9148
Å
Cell b
8.9148
Å
Cell c
5.6397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YS3
Ce
4.00 · 33.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-2.3650
eV/atom
Corrected total energy
-89.8064
eV
Raw total energy
-85.8257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
19.7061
Total magnetisation
2.7251
μB

Additional Information

Prototype ID

AB2C3_120_spg36

Decomposition

Ce2YS3

Computed at

2025-03-02 03:56:26

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: agm062168085).

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 agm062168085
data_agm062168085
_cell_length_a     8.91477
_cell_length_b     8.91477
_cell_length_c     5.63966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12654
_cell_volume       268.94320
_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 0.24995 0.75005 0.75000 1.00000
  Ce2 Ce 0.75005 0.24995 0.25000 1.00000
  Ce3 Ce 0.91584 0.08416 0.75000 1.00000
  Ce4 Ce 0.08416 0.91584 0.25000 1.00000
  Y1 Y 0.58410 0.41590 0.75000 1.00000
  Y2 Y 0.41590 0.58410 0.25000 1.00000
  S1 S 0.25274 0.74726 0.25000 1.00000
  S2 S 0.74726 0.25274 0.75000 1.00000
  S3 S 0.08284 0.91716 0.75000 1.00000
  S4 S 0.91716 0.08284 0.25000 1.00000
  S5 S 0.58032 0.41968 0.25000 1.00000
  S6 S 0.41968 0.58032 0.75000 1.00000
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