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Dy5Y5Er2

Alexandria ALEX

Alex-ID: agm003373650 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Y5Er2
Alex-ID
agm003373650
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.06
ų
Cell a
5.0176
Å
Cell b
7.9317
Å
Cell c
11.2229
Å
α angle
115.08
°
β angle
90.00
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Y5Er2
Dy
5.00 · 41.7%
Y
5.00 · 41.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-64.1912
eV
Raw total energy
-64.1912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
16.3042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Dy5Y Dy7Er2 Y5Er

Computed at

2023-03-27 06:17:24.885645

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: agm003373650).

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 agm003373650
data_agm003373650
_cell_length_a     5.01760
_cell_length_b     7.93166
_cell_length_c     11.22295
_cell_angle_alpha  115.08178
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43941
_cell_volume       379.06114
_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 0.00000 0.50000 1.00000
  Dy2 Dy 0.66693 0.33387 0.99991 1.00000
  Dy3 Dy 0.58210 0.16419 0.24965 1.00000
  Dy4 Dy 0.41790 0.83581 0.75035 1.00000
  Dy5 Dy 0.33307 0.66613 0.00009 1.00000
  Y1 Y 0.16572 0.33144 0.49959 1.00000
  Y2 Y 0.74943 0.49887 0.75039 1.00000
  Y3 Y 0.25057 0.50113 0.24961 1.00000
  Y4 Y 0.83428 0.66856 0.50041 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.08352 0.16703 0.75106 1.00000
  Er2 Er 0.91648 0.83297 0.24894 1.00000
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