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Dy2Er3Cd

Alexandria ALEX

Alex-ID: agm005778151 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy2Er3Cd
Alex-ID
agm005778151
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
175.74
ų
Cell a
3.5309
Å
Cell b
3.5309
Å
Cell c
14.0965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er3Cd
Dy
2.00 · 33.3%
Er
3.00 · 50.0%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.0889
eV/atom
Corrected total energy
-24.3527
eV
Raw total energy
-24.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Dy5Er4 DyEr5 DyErCd

Computed at

2023-08-07 09:33:51.022486

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: agm005778151).

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 agm005778151
data_agm005778151
_cell_length_a     3.53085
_cell_length_b     3.53085
_cell_length_c     14.09650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.73983
_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
  Dy1 Dy 0.50000 0.50000 0.82331 1.00000
  Dy2 Dy 0.50000 0.50000 0.17669 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.64709 1.00000
  Er3 Er 0.00000 0.00000 0.35291 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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