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Dy(Y2Ho3)2

Alexandria ALEX

Alex-ID: agm003662996 · Space group: I-42m (#121)

Basic Information

Formula
Dy(Y2Ho3)2
Alex-ID
agm003662996
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
365.80
ų
Cell a
6.5403
Å
Cell b
6.5403
Å
Cell c
9.7219
Å
α angle
109.66
°
β angle
109.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Y2Ho3)2
Dy
1.00 · 9.1%
Y
4.00 · 36.4%
Ho
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3181
eV/atom
Formation energy
0.3140
eV/atom
Corrected total energy
-54.4730
eV
Raw total energy
-54.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Dy2Ho7 Y5Ho DyHo8

Computed at

2022-04-08 14:01:08.657508

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: agm003662996).

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 agm003662996
data_agm003662996
_cell_length_a     6.54031
_cell_length_b     6.54031
_cell_length_c     9.72193
_cell_angle_alpha  109.65579
_cell_angle_beta   109.65579
_cell_angle_gamma  90.00000
_cell_volume       365.79561
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.04563 0.68602 0.73165 1.00000
  Y2 Y 0.95437 0.95437 0.26835 1.00000
  Y3 Y 0.68602 0.04563 0.73165 1.00000
  Y4 Y 0.31398 0.31398 0.26835 1.00000
  Ho1 Ho 0.85532 0.48532 0.34064 1.00000
  Ho2 Ho 0.48532 0.85532 0.34064 1.00000
  Ho3 Ho 0.51468 0.51468 0.65936 1.00000
  Ho4 Ho 0.00000 0.50000 0.00000 1.00000
  Ho5 Ho 0.14468 0.14468 0.65936 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
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