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CeDy3Er8

Alexandria ALEX

Alex-ID: agm005961835 · Space group: I4/mmm (#139)

Basic Information

Formula
CeDy3Er8
Alex-ID
agm005961835
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
439.24
ų
Cell a
7.5912
Å
Cell b
7.5912
Å
Cell c
9.3226
Å
α angle
114.03
°
β angle
114.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3Er8
Ce
1.00 · 8.3%
Dy
3.00 · 25.0%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.7759
eV/atom
Formation energy
0.7720
eV/atom
Corrected total energy
-46.9842
eV
Raw total energy
-46.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6370
Total magnetisation
-1.7441
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Dy5Er4 DyEr5 Ce

Computed at

2023-09-07 22:09:31.450793

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: agm005961835).

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 agm005961835
data_agm005961835
_cell_length_a     7.59123
_cell_length_b     7.59123
_cell_length_c     9.32258
_cell_angle_alpha  114.02543
_cell_angle_beta   114.02543
_cell_angle_gamma  90.00000
_cell_volume       439.24009
_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 0.00000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.25000 0.75000 0.50000 1.00000
  Er1 Er 0.37219 0.37219 0.24829 1.00000
  Er2 Er 0.37219 0.87610 0.24829 1.00000
  Er3 Er 0.12390 0.62781 0.75171 1.00000
  Er4 Er 0.12390 0.12390 0.75171 1.00000
  Er5 Er 0.87610 0.87610 0.24829 1.00000
  Er6 Er 0.87610 0.37219 0.24829 1.00000
  Er7 Er 0.62781 0.12390 0.75171 1.00000
  Er8 Er 0.62781 0.62781 0.75171 1.00000
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