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Ce3Dy(ErS3)2

Alexandria ALEX

Alex-ID: agm034719087 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Dy(ErS3)2
Alex-ID
agm034719087
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.27
ų
Cell a
8.8846
Å
Cell b
8.8846
Å
Cell c
7.9549
Å
α angle
75.95
°
β angle
75.95
°
γ angle
25.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy(ErS3)2
Ce
3.00 · 25.0%
Dy
1.00 · 8.3%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-2.3510
eV/atom
Corrected total energy
-84.5081
eV
Raw total energy
-80.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.7057
Total magnetisation
2.5363
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce2DyS3 CeEr2S3

Computed at

2024-11-13 19:16:04.510259

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: agm034719087).

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 agm034719087
data_agm034719087
_cell_length_a     8.88462
_cell_length_b     8.88462
_cell_length_c     7.95489
_cell_angle_alpha  75.95216
_cell_angle_beta   75.95216
_cell_angle_gamma  25.54635
_cell_volume       262.26834
_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 0.50000 1.00000
  Ce2 Ce 0.83380 0.83380 0.83314 1.00000
  Ce3 Ce 0.16620 0.16620 0.16686 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.83332 0.83332 0.33313 1.00000
  Er2 Er 0.16668 0.16668 0.66687 1.00000
  S1 S 0.33574 0.33574 0.09267 1.00000
  S2 S 0.67020 0.67020 0.42555 1.00000
  S3 S 0.66426 0.66426 0.90733 1.00000
  S4 S 0.00384 0.00384 0.75596 1.00000
  S5 S 0.99616 0.99616 0.24404 1.00000
  S6 S 0.32980 0.32980 0.57445 1.00000
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