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Dy2Er

Alexandria ALEX

Alex-ID: agm008045673 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2Er
Alex-ID
agm008045673
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
185.29
ų
Cell a
7.8792
Å
Cell b
7.8792
Å
Cell c
4.9774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er
Dy
4.00 · 66.7%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-27.4182
eV
Raw total energy
-27.4182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.6478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2061_spg63

Decomposition

Dy5Er4 Dy7Er2

Computed at

2024-05-09 14:35:12.421034

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: agm008045673).

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 agm008045673
data_agm008045673
_cell_length_a     7.87920
_cell_length_b     7.87920
_cell_length_c     4.97741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15704
_cell_volume       185.28743
_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 0.91688 0.08312 0.75000 1.00000
  Dy2 Dy 0.24986 0.75014 0.75000 1.00000
  Dy3 Dy 0.75014 0.24986 0.25000 1.00000
  Dy4 Dy 0.08312 0.91688 0.25000 1.00000
  Er1 Er 0.58323 0.41677 0.75000 1.00000
  Er2 Er 0.41677 0.58323 0.25000 1.00000
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