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DyY3Ho

Alexandria ALEX

Alex-ID: agm017174528 · Space group: Cmcm (#63)

Basic Information

Formula
DyY3Ho
Alex-ID
agm017174528
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
320.70
ų
Cell a
15.7635
Å
Cell b
15.7635
Å
Cell c
5.6226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3Ho
Dy
2.00 · 20.0%
Y
6.00 · 60.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
0.0120
eV/atom
Corrected total energy
-57.0233
eV
Raw total energy
-57.0233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
23.1957
Total magnetisation
0.1379
μB

Additional Information

Prototype ID

ABC3_970_spg65

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2025-04-01 23:16:43

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: agm017174528).

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 agm017174528
data_agm017174528
_cell_length_a     15.76355
_cell_length_b     15.76355
_cell_length_c     5.62258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.73018
_cell_volume       320.69830
_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 0.86767 0.13233 0.75000 1.00000
  Dy2 Dy 0.13233 0.86767 0.25000 1.00000
  Y1 Y 0.06567 0.93433 0.75000 1.00000
  Y2 Y 0.33398 0.66602 0.25000 1.00000
  Y3 Y 0.73268 0.26732 0.25000 1.00000
  Y4 Y 0.26732 0.73268 0.75000 1.00000
  Y5 Y 0.66602 0.33398 0.75000 1.00000
  Y6 Y 0.93433 0.06567 0.25000 1.00000
  Ho1 Ho 0.53321 0.46679 0.25000 1.00000
  Ho2 Ho 0.46679 0.53321 0.75000 1.00000
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