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Dy5Y3Er2

Alexandria ALEX

Alex-ID: agm005594987 · Space group: C2/c (#15)

Basic Information

Formula
Dy5Y3Er2
Alex-ID
agm005594987
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
654.88
ų
Cell a
9.5093
Å
Cell b
9.5045
Å
Cell c
11.0883
Å
α angle
126.03
°
β angle
126.04
°
γ angle
68.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Y3Er2
Dy
10.00 · 50.0%
Y
6.00 · 30.0%
Er
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
0.2036
eV/atom
Corrected total energy
-98.9953
eV
Raw total energy
-98.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
34.1337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Dy5Y Dy7Er2 Y5Er

Computed at

2023-06-25 19:19:27.285284

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: agm005594987).

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 agm005594987
data_agm005594987
_cell_length_a     9.50929
_cell_length_b     9.50445
_cell_length_c     11.08832
_cell_angle_alpha  126.02676
_cell_angle_beta   126.03646
_cell_angle_gamma  68.15081
_cell_volume       654.87810
_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 0.26941 0.51941 0.03883 1.00000
  Dy2 Dy 0.73059 0.48059 0.96117 1.00000
  Dy3 Dy 0.03100 0.78100 0.56200 1.00000
  Dy4 Dy 0.53056 0.28056 0.56111 1.00000
  Dy5 Dy 0.96900 0.21900 0.43800 1.00000
  Dy6 Dy 0.46944 0.71944 0.43889 1.00000
  Dy7 Dy 0.85510 0.60735 0.71793 1.00000
  Dy8 Dy 0.14490 0.39265 0.28207 1.00000
  Dy9 Dy 0.36283 0.11058 0.71793 1.00000
  Dy10 Dy 0.63717 0.88942 0.28207 1.00000
  Y1 Y 0.23349 0.98349 0.96697 1.00000
  Y2 Y 0.76651 0.01651 0.03303 1.00000
  Y3 Y 0.73316 0.48150 0.25989 1.00000
  Y4 Y 0.26684 0.51850 0.74011 1.00000
  Y5 Y 0.02673 0.77840 0.25989 1.00000
  Y6 Y 0.97327 0.22160 0.74011 1.00000
  Er1 Er 0.76826 0.01645 0.73539 1.00000
  Er2 Er 0.23174 0.98355 0.26461 1.00000
  Er3 Er 0.46713 0.71894 0.73539 1.00000
  Er4 Er 0.53287 0.28106 0.26461 1.00000
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