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Dy3Er

Alexandria ALEX

Alex-ID: agm024681242 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Er
Alex-ID
agm024681242
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.28
ų
Cell a
17.1594
Å
Cell b
17.1594
Å
Cell c
6.1188
Å
α angle
86.57
°
β angle
93.43
°
γ angle
168.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er
Dy
9.00 · 75.0%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
0.0132
eV/atom
Corrected total energy
-54.9636
eV
Raw total energy
-54.9636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
15.8345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5080_spg10

Decomposition

Dy5Er4 Dy7Er2

Computed at

2025-02-07 01:36:54

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: agm024681242).

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 agm024681242
data_agm024681242
_cell_length_a     17.15937
_cell_length_b     17.15937
_cell_length_c     6.11883
_cell_angle_alpha  86.56818
_cell_angle_beta   93.43182
_cell_angle_gamma  168.08556
_cell_volume       371.27874
_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 0.25034 0.74966 0.74997 1.00000
  Dy2 Dy 0.74966 0.25034 0.25003 1.00000
  Dy3 Dy 0.58413 0.41587 0.19445 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 0.41587 0.58413 0.80555 1.00000
  Dy6 Dy 0.91634 0.08366 0.30482 1.00000
  Dy7 Dy 0.08366 0.91634 0.69518 1.00000
  Dy8 Dy 0.66682 0.33318 0.88769 1.00000
  Dy9 Dy 0.33318 0.66682 0.11231 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16672 0.83328 0.38866 1.00000
  Er3 Er 0.83328 0.16672 0.61134 1.00000
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