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Dy2Y5Ho2

Alexandria ALEX

Alex-ID: agm009772571 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y5Ho2
Alex-ID
agm009772571
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.64
ų
Cell a
9.5125
Å
Cell b
9.5125
Å
Cell c
9.5147
Å
α angle
64.56
°
β angle
64.56
°
γ angle
21.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y5Ho2
Dy
2.00 · 22.2%
Y
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-50.6785
eV
Raw total energy
-50.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2024-05-10 20:53:41.193715

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: agm009772571).

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 agm009772571
data_agm009772571
_cell_length_a     9.51245
_cell_length_b     9.51245
_cell_length_c     9.51466
_cell_angle_alpha  64.55786
_cell_angle_beta   64.55786
_cell_angle_gamma  21.72997
_cell_volume       286.63700
_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 0.14731 0.14731 0.83563 1.00000
  Dy2 Dy 0.85269 0.85269 0.16437 1.00000
  Y1 Y 0.33349 0.33349 0.49807 1.00000
  Y2 Y 0.66651 0.66651 0.50193 1.00000
  Y3 Y 0.18520 0.18520 0.16642 1.00000
  Y4 Y 0.81480 0.81480 0.83358 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.48153 0.48153 0.83479 1.00000
  Ho2 Ho 0.51847 0.51847 0.16521 1.00000
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