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Dy8Ho3Er

Alexandria ALEX

Alex-ID: agm016598526 · Space group: Pm (#6)

Basic Information

Formula
Dy8Ho3Er
Alex-ID
agm016598526
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
373.07
ų
Cell a
8.7561
Å
Cell b
3.5583
Å
Cell c
12.3170
Å
α angle
90.00
°
β angle
103.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Ho3Er
Dy
8.00 · 66.7%
Ho
3.00 · 25.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-55.1111
eV
Raw total energy
-55.1111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
15.2850
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C8_427_spg8

Decomposition

Dy3(Ho2Er)2 HoEr5 Dy5Ho

Computed at

2024-12-10 17:35:23

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: agm016598526).

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 agm016598526
data_agm016598526
_cell_length_a     8.75614
_cell_length_b     3.55834
_cell_length_c     12.31704
_cell_angle_alpha  90.00000
_cell_angle_beta   103.55733
_cell_angle_gamma  90.00000
_cell_volume       373.07285
_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 0.33579 0.00000 0.01423 1.00000
  Dy2 Dy 0.00250 0.50000 0.37490 1.00000
  Dy3 Dy 0.66783 0.00000 0.23626 1.00000
  Dy4 Dy 0.66867 0.50000 0.48641 1.00000
  Dy5 Dy 0.33625 0.00000 0.51368 1.00000
  Dy6 Dy 0.33677 0.50000 0.76427 1.00000
  Dy7 Dy 0.66935 0.50000 0.98671 1.00000
  Dy8 Dy 0.00267 0.00000 0.62556 1.00000
  Ho1 Ho 0.00385 0.00000 0.12550 1.00000
  Ho2 Ho 0.66890 0.00000 0.73643 1.00000
  Ho3 Ho 0.00187 0.50000 0.87539 1.00000
  Er1 Er 0.33586 0.50000 0.26409 1.00000
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