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CeDy5Ho8

Alexandria ALEX

Alex-ID: agm006113917 · Space group: I-4 (#82)

Basic Information

Formula
CeDy5Ho8
Alex-ID
agm006113917
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
450.84
ų
Cell a
8.3779
Å
Cell b
8.3779
Å
Cell c
8.3779
Å
α angle
111.63
°
β angle
105.23
°
γ angle
111.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy5Ho8
Ce
1.00 · 7.1%
Dy
5.00 · 35.7%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2737
eV/atom
Formation energy
0.2706
eV/atom
Corrected total energy
-61.7926
eV
Raw total energy
-61.7926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
26.0537
Total magnetisation
1.4890
μB

Additional Information

Prototype ID

AB5C8_67_spg82

Decomposition

Dy5Ho Dy2Ho7 Ce

Computed at

2023-08-11 02:47:02.468422

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: agm006113917).

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 agm006113917
data_agm006113917
_cell_length_a     8.37794
_cell_length_b     8.37794
_cell_length_c     8.37794
_cell_angle_alpha  111.63213
_cell_angle_beta   105.23088
_cell_angle_gamma  111.63210
_cell_volume       450.83697
_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 0.25000 0.50000 0.75000 1.00000
  Dy1 Dy 0.03734 0.32240 0.13585 1.00000
  Dy2 Dy 0.86415 0.90149 0.18655 1.00000
  Dy3 Dy 0.81345 0.67760 0.71494 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.28506 0.09851 0.96266 1.00000
  Ho1 Ho 0.16684 0.73719 0.07482 1.00000
  Ho2 Ho 0.92518 0.09201 0.66237 1.00000
  Ho3 Ho 0.72132 0.25050 0.32727 1.00000
  Ho4 Ho 0.67273 0.39405 0.92322 1.00000
  Ho5 Ho 0.52918 0.60595 0.27868 1.00000
  Ho6 Ho 0.57035 0.90799 0.83316 1.00000
  Ho7 Ho 0.33763 0.26281 0.42965 1.00000
  Ho8 Ho 0.07678 0.74950 0.47082 1.00000
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