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Ce(DyEr)4

Alexandria ALEX

Alex-ID: agm003597147 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(DyEr)4
Alex-ID
agm003597147
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
278.68
ų
Cell a
4.9936
Å
Cell b
7.8767
Å
Cell c
7.8767
Å
α angle
84.23
°
β angle
71.52
°
γ angle
71.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(DyEr)4
Ce
1.00 · 11.1%
Dy
4.00 · 44.4%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-42.2159
eV
Raw total energy
-42.2159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
14.7551
Total magnetisation
1.1542
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Dy5Er4 DyEr5 Ce

Computed at

2022-04-04 16:49:12.873116

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: agm003597147).

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 agm003597147
data_agm003597147
_cell_length_a     4.99359
_cell_length_b     7.87665
_cell_length_c     7.87665
_cell_angle_alpha  84.23316
_cell_angle_beta   71.51922
_cell_angle_gamma  71.51922
_cell_volume       278.68049
_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 0.66773 0.33229 0.33225 1.00000
  Dy2 Dy 0.33227 0.66771 0.66775 1.00000
  Dy3 Dy 0.99998 0.66775 0.33229 1.00000
  Dy4 Dy 0.00002 0.33225 0.66771 1.00000
  Er1 Er 0.66546 0.66909 0.99999 1.00000
  Er2 Er 0.33454 0.33091 0.00001 1.00000
  Er3 Er 0.66545 0.00001 0.66909 1.00000
  Er4 Er 0.33455 0.99999 0.33091 1.00000
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