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Dy4YHo

Alexandria ALEX

Alex-ID: agm024691905 · Space group: Cmcm (#63)

Basic Information

Formula
Dy4YHo
Alex-ID
agm024691905
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
376.44
ų
Cell a
9.3904
Å
Cell b
9.3904
Å
Cell c
11.4725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4YHo
Dy
8.00 · 66.7%
Y
2.00 · 16.7%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-58.9295
eV
Raw total energy
-58.9295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
12.5299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4163_spg11

Decomposition

Y5Ho Dy5Ho

Computed at

2025-01-17 07:32:54

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: agm024691905).

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 agm024691905
data_agm024691905
_cell_length_a     9.39038
_cell_length_b     9.39038
_cell_length_c     11.47248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.15386
_cell_volume       376.44462
_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 0.55545 0.44455 0.75000 1.00000
  Dy2 Dy 0.44455 0.55545 0.25000 1.00000
  Dy3 Dy 0.33270 0.66730 0.49982 1.00000
  Dy4 Dy 0.66730 0.33270 0.50018 1.00000
  Dy5 Dy 0.66730 0.33270 0.99982 1.00000
  Dy6 Dy 0.33270 0.66730 0.00018 1.00000
  Dy7 Dy 0.88795 0.11205 0.75000 1.00000
  Dy8 Dy 0.11205 0.88795 0.25000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.22160 0.77840 0.75000 1.00000
  Ho2 Ho 0.77840 0.22160 0.25000 1.00000
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