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Dy3Ho8Er

Alexandria ALEX

Alex-ID: agm017548860 · Space group: Pm (#6)

Basic Information

Formula
Dy3Ho8Er
Alex-ID
agm017548860
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
370.70
ų
Cell a
8.7319
Å
Cell b
3.5514
Å
Cell c
12.2971
Å
α angle
90.00
°
β angle
103.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho8Er
Dy
3.00 · 25.0%
Ho
8.00 · 66.7%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-54.9777
eV
Raw total energy
-54.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.6058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_861_spg6

Decomposition

Dy2Ho5Er2 Dy5Ho Dy2Ho7

Computed at

2025-01-14 12:08:29

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: agm017548860).

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 agm017548860
data_agm017548860
_cell_length_a     8.73186
_cell_length_b     3.55144
_cell_length_c     12.29709
_cell_angle_alpha  90.00000
_cell_angle_beta   103.56481
_cell_angle_gamma  90.00000
_cell_volume       370.70374
_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 0.08703 0.00000 0.09787 1.00000
  Dy2 Dy 0.41927 0.00000 0.81983 1.00000
  Dy3 Dy 0.08645 0.50000 0.84731 1.00000
  Ho1 Ho 0.41966 0.50000 0.07027 1.00000
  Ho2 Ho 0.41905 0.00000 0.31989 1.00000
  Ho3 Ho 0.08629 0.50000 0.34751 1.00000
  Ho4 Ho 0.08656 0.00000 0.59707 1.00000
  Ho5 Ho 0.75279 0.50000 0.45830 1.00000
  Ho6 Ho 0.75231 0.00000 0.70834 1.00000
  Ho7 Ho 0.75286 0.50000 0.95905 1.00000
  Ho8 Ho 0.41887 0.50000 0.56929 1.00000
  Er1 Er 0.75261 0.00000 0.20869 1.00000
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