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DyHoEr

Alexandria ALEX

Alex-ID: agm017148658 · Space group: Cmcm (#63)

Basic Information

Formula
DyHoEr
Alex-ID
agm017148658
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
184.28
ų
Cell a
7.8701
Å
Cell b
7.8701
Å
Cell c
4.9681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoEr
Dy
2.00 · 33.3%
Ho
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-27.3643
eV
Raw total energy
-27.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
7.6603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

Dy3(Ho2Er)2 HoEr5 Dy5Ho

Computed at

2025-04-15 00:29:37

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: agm017148658).

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 agm017148658
data_agm017148658
_cell_length_a     7.87014
_cell_length_b     7.87014
_cell_length_c     4.96813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.21311
_cell_volume       184.27612
_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 0.58355 0.41645 0.75000 1.00000
  Dy2 Dy 0.41645 0.58355 0.25000 1.00000
  Ho1 Ho 0.91637 0.08363 0.75000 1.00000
  Ho2 Ho 0.08363 0.91637 0.25000 1.00000
  Er1 Er 0.25005 0.74995 0.75000 1.00000
  Er2 Er 0.74995 0.25005 0.25000 1.00000
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