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Dy3YEr2

Alexandria ALEX

Alex-ID: agm022467148 · Space group: Cmcm (#63)

Basic Information

Formula
Dy3YEr2
Alex-ID
agm022467148
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
373.63
ų
Cell a
9.3687
Å
Cell b
9.3687
Å
Cell c
11.4432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YEr2
Dy
6.00 · 50.0%
Y
2.00 · 16.7%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-58.8060
eV
Raw total energy
-58.8060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
12.9544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2896_spg63

Decomposition

Dy5Er4 Dy7Er2 Y5Er

Computed at

2025-01-19 13:13:22

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: agm022467148).

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 agm022467148
data_agm022467148
_cell_length_a     9.36867
_cell_length_b     9.36867
_cell_length_c     11.44320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16102
_cell_volume       373.63353
_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 0.83411 0.16589 0.00055 1.00000
  Dy2 Dy 0.16589 0.83411 0.99945 1.00000
  Dy3 Dy 0.16589 0.83411 0.50055 1.00000
  Dy4 Dy 0.83411 0.16589 0.49945 1.00000
  Dy5 Dy 0.38958 0.61042 0.25000 1.00000
  Dy6 Dy 0.61042 0.38958 0.75000 1.00000
  Y1 Y 0.72105 0.27895 0.25000 1.00000
  Y2 Y 0.27895 0.72105 0.75000 1.00000
  Er1 Er 0.05458 0.94542 0.25000 1.00000
  Er2 Er 0.94542 0.05458 0.75000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
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