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Dy(Y3Ho)2

Alexandria ALEX

Alex-ID: agm005603089 · Space group: C2/c (#15)

Basic Information

Formula
Dy(Y3Ho)2
Alex-ID
agm005603089
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
576.86
ų
Cell a
11.0107
Å
Cell b
9.5251
Å
Cell c
9.5251
Å
α angle
75.72
°
β angle
50.65
°
γ angle
50.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Y3Ho)2
Dy
2.00 · 11.1%
Y
12.00 · 66.7%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
0.0687
eV/atom
Corrected total energy
-103.8414
eV
Raw total energy
-103.8414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_654_spg15

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2023-07-10 16:20:25.903687

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: agm005603089).

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 agm005603089
data_agm005603089
_cell_length_a     11.01069
_cell_length_b     9.52510
_cell_length_c     9.52510
_cell_angle_alpha  75.71608
_cell_angle_beta   50.64989
_cell_angle_gamma  50.64989
_cell_volume       576.85902
_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 0.25000 0.33311 0.66689 1.00000
  Dy2 Dy 0.75000 0.66689 0.33311 1.00000
  Y1 Y 0.60158 0.39723 0.59480 1.00000
  Y2 Y 0.89842 0.40520 0.60277 1.00000
  Y3 Y 0.39842 0.60277 0.40520 1.00000
  Y4 Y 0.10158 0.59480 0.39723 1.00000
  Y5 Y 0.77941 0.01795 0.33464 1.00000
  Y6 Y 0.72059 0.66536 0.98205 1.00000
  Y7 Y 0.22059 0.98205 0.66536 1.00000
  Y8 Y 0.27941 0.33464 0.01795 1.00000
  Y9 Y 0.32122 0.70688 0.98489 1.00000
  Y10 Y 0.17878 0.01511 0.29312 1.00000
  Y11 Y 0.67878 0.29312 0.01511 1.00000
  Y12 Y 0.82122 0.98489 0.70688 1.00000
  Ho1 Ho 0.02095 0.75882 0.91488 1.00000
  Ho2 Ho 0.47905 0.08512 0.24118 1.00000
  Ho3 Ho 0.97905 0.24118 0.08512 1.00000
  Ho4 Ho 0.52095 0.91488 0.75882 1.00000
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