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Dy(Y2Er3)2

Alexandria ALEX

Alex-ID: agm003662964 · Space group: I-42m (#121)

Basic Information

Formula
Dy(Y2Er3)2
Alex-ID
agm003662964
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
363.26
ų
Cell a
6.5239
Å
Cell b
6.5239
Å
Cell c
9.7019
Å
α angle
109.65
°
β angle
109.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Y2Er3)2
Dy
1.00 · 9.1%
Y
4.00 · 36.4%
Er
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3185
eV/atom
Formation energy
0.3127
eV/atom
Corrected total energy
-54.3932
eV
Raw total energy
-54.3932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2022-04-08 14:29:25.518040

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: agm003662964).

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 agm003662964
data_agm003662964
_cell_length_a     6.52388
_cell_length_b     6.52388
_cell_length_c     9.70185
_cell_angle_alpha  109.64663
_cell_angle_beta   109.64663
_cell_angle_gamma  90.00000
_cell_volume       363.25585
_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 0.00000 1.00000
  Y1 Y 0.04507 0.68528 0.73035 1.00000
  Y2 Y 0.95493 0.95493 0.26965 1.00000
  Y3 Y 0.68528 0.04507 0.73035 1.00000
  Y4 Y 0.31472 0.31472 0.26965 1.00000
  Er1 Er 0.85401 0.48484 0.33885 1.00000
  Er2 Er 0.48484 0.85401 0.33885 1.00000
  Er3 Er 0.51516 0.51516 0.66115 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Er5 Er 0.14599 0.14599 0.66115 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
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