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Ce3Dy5Se8

Alexandria ALEX

Alex-ID: agm005713416 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Dy5Se8
Alex-ID
agm005713416
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
396.33
ų
Cell a
8.2239
Å
Cell b
8.2239
Å
Cell c
8.2662
Å
α angle
60.17
°
β angle
60.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy5Se8
Ce
3.00 · 18.8%
Dy
5.00 · 31.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.7801
eV/atom
Corrected total energy
-97.2271
eV
Raw total energy
-97.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
21.1678
Total magnetisation
2.8291
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Ce2Dy3Se5 CeDy4Se5

Computed at

2023-06-30 16:13:16.234047

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: agm005713416).

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 agm005713416
data_agm005713416
_cell_length_a     8.22393
_cell_length_b     8.22393
_cell_length_c     8.26619
_cell_angle_alpha  60.16898
_cell_angle_beta   60.16898
_cell_angle_gamma  60.00000
_cell_volume       396.32721
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Dy5 Dy 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.24992 0.24992 0.75746 1.00000
  Se2 Se 0.24992 0.74269 0.75746 1.00000
  Se3 Se 0.74269 0.24992 0.75746 1.00000
  Se4 Se 0.74616 0.74616 0.76152 1.00000
  Se5 Se 0.75008 0.75008 0.24254 1.00000
  Se6 Se 0.75008 0.25731 0.24254 1.00000
  Se7 Se 0.25731 0.75008 0.24254 1.00000
  Se8 Se 0.25384 0.25384 0.23848 1.00000
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