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Dy3YHo2

Alexandria ALEX

Alex-ID: agm077621682 · Space group: C2/c (#15)

Basic Information

Formula
Dy3YHo2
Alex-ID
agm077621682
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
378.28
ų
Cell a
9.4971
Å
Cell b
9.4971
Å
Cell c
6.1841
Å
α angle
77.48
°
β angle
102.52
°
γ angle
135.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YHo2
Dy
6.00 · 50.0%
Y
2.00 · 16.7%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-58.8288
eV
Raw total energy
-58.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
17.5940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2025-01-10 09:41:07

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: agm077621682).

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 agm077621682
data_agm077621682
_cell_length_a     9.49709
_cell_length_b     9.49709
_cell_length_c     6.18406
_cell_angle_alpha  77.47583
_cell_angle_beta   102.52417
_cell_angle_gamma  135.76682
_cell_volume       378.27943
_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 0.70807 0.04265 0.47097 1.00000
  Dy2 Dy 0.29193 0.95735 0.52903 1.00000
  Dy3 Dy 0.04265 0.70807 0.02903 1.00000
  Dy4 Dy 0.95735 0.29193 0.97097 1.00000
  Dy5 Dy 0.87543 0.87543 0.25000 1.00000
  Dy6 Dy 0.12457 0.12457 0.75000 1.00000
  Y1 Y 0.62533 0.62533 0.75000 1.00000
  Y2 Y 0.37467 0.37467 0.25000 1.00000
  Ho1 Ho 0.45791 0.79280 0.97190 1.00000
  Ho2 Ho 0.54209 0.20720 0.02810 1.00000
  Ho3 Ho 0.79280 0.45791 0.52810 1.00000
  Ho4 Ho 0.20720 0.54209 0.47190 1.00000
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