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Dy2YEr5

Alexandria ALEX

Alex-ID: agm044951457 · Space group: Cm (#8)

Basic Information

Formula
Dy2YEr5
Alex-ID
agm044951457
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
251.17
ų
Cell a
6.6526
Å
Cell b
6.6526
Å
Cell c
8.3781
Å
α angle
55.84
°
β angle
124.16
°
γ angle
114.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YEr5
Dy
2.00 · 25.0%
Y
1.00 · 12.5%
Er
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-38.4741
eV
Raw total energy
-38.4741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.6074
Total magnetisation
-0.0082
μB

Additional Information

Prototype ID

AB2C5_859_spg44

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2025-03-08 07:31:49

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: agm044951457).

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 agm044951457
data_agm044951457
_cell_length_a     6.65259
_cell_length_b     6.65259
_cell_length_c     8.37815
_cell_angle_alpha  55.83526
_cell_angle_beta   124.16474
_cell_angle_gamma  114.49819
_cell_volume       251.17227
_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 0.45983 0.54017 0.19540 1.00000
  Dy2 Dy 0.54175 0.45825 0.86033 1.00000
  Y1 Y 0.04121 0.95879 0.86099 1.00000
  Er1 Er 0.45779 0.04157 0.69389 1.00000
  Er2 Er 0.95843 0.54221 0.69389 1.00000
  Er3 Er 0.04231 0.45843 0.36154 1.00000
  Er4 Er 0.54157 0.95769 0.36154 1.00000
  Er5 Er 0.95811 0.04189 0.19565 1.00000
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