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Ce3DyY3Se8

Alexandria ALEX

Alex-ID: agm050692010 · Space group: R-3m (#166)

Basic Information

Formula
Ce3DyY3Se8
Alex-ID
agm050692010
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
399.95
ų
Cell a
8.2619
Å
Cell b
8.2619
Å
Cell c
8.2619
Å
α angle
60.13
°
β angle
60.13
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3DyY3Se8
Ce
3.00 · 20.0%
Dy
1.00 · 6.7%
Y
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.8448
eV/atom
Corrected total energy
-97.3919
eV
Raw total energy
-97.3919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8689
Total magnetisation
3.7442
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Y3Se4 Dy2(YSe2)3 CeSe

Computed at

2024-12-12 01:49:21

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: agm050692010).

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 agm050692010
data_agm050692010
_cell_length_a     8.26189
_cell_length_b     8.26189
_cell_length_c     8.26189
_cell_angle_alpha  60.13032
_cell_angle_beta   60.13032
_cell_angle_gamma  60.13032
_cell_volume       399.94789
_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 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.74644 0.74644 0.74644 1.00000
  Se2 Se 0.25356 0.25356 0.25356 1.00000
  Se3 Se 0.25058 0.25058 0.74247 1.00000
  Se4 Se 0.74942 0.74942 0.25753 1.00000
  Se5 Se 0.74247 0.25058 0.25058 1.00000
  Se6 Se 0.25753 0.74942 0.74942 1.00000
  Se7 Se 0.25058 0.74247 0.25058 1.00000
  Se8 Se 0.74942 0.25753 0.74942 1.00000
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