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CeDy8Er5

Alexandria ALEX

Alex-ID: agm006113877 · Space group: I-4 (#82)

Basic Information

Formula
CeDy8Er5
Alex-ID
agm006113877
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
450.31
ų
Cell a
8.3764
Å
Cell b
8.3764
Å
Cell c
8.3764
Å
α angle
111.79
°
β angle
104.92
°
γ angle
111.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy8Er5
Ce
1.00 · 7.1%
Dy
8.00 · 57.1%
Er
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2753
eV/atom
Formation energy
0.2719
eV/atom
Corrected total energy
-61.7720
eV
Raw total energy
-61.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
26.6643
Total magnetisation
1.3897
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Dy5Er4 Dy7Er2 Ce

Computed at

2023-08-11 03:01:38.532570

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: agm006113877).

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 agm006113877
data_agm006113877
_cell_length_a     8.37644
_cell_length_b     8.37643
_cell_length_c     8.37644
_cell_angle_alpha  111.79458
_cell_angle_beta   104.91829
_cell_angle_gamma  111.79455
_cell_volume       450.31396
_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 0.16685 0.73675 0.07456 1.00000
  Dy2 Dy 0.92544 0.09229 0.66218 1.00000
  Dy3 Dy 0.71949 0.25089 0.32574 1.00000
  Dy4 Dy 0.67426 0.39375 0.92516 1.00000
  Dy5 Dy 0.53140 0.60625 0.28051 1.00000
  Dy6 Dy 0.56989 0.90771 0.83315 1.00000
  Dy7 Dy 0.33782 0.26325 0.43011 1.00000
  Dy8 Dy 0.07484 0.74911 0.46860 1.00000
  Er1 Er 0.03944 0.32138 0.13578 1.00000
  Er2 Er 0.86422 0.90366 0.18561 1.00000
  Er3 Er 0.81439 0.67862 0.71805 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.28195 0.09634 0.96056 1.00000
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