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Dy3YHo

Alexandria ALEX

Alex-ID: agm003705405 · Space group: Cmcm (#63)

Basic Information

Formula
Dy3YHo
Alex-ID
agm003705405
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
344.92
ų
Cell a
3.6013
Å
Cell b
8.5143
Å
Cell c
11.5081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YHo
Dy
6.00 · 60.0%
Y
2.00 · 20.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3213
eV/atom
Formation energy
0.3175
eV/atom
Corrected total energy
-46.5305
eV
Raw total energy
-46.5305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
18.1275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5325_spg11

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2022-04-18 04:03:44.149263

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: agm003705405).

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 agm003705405
data_agm003705405
_cell_length_a     3.60127
_cell_length_b     8.51430
_cell_length_c     11.50813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.18218
_cell_volume       344.91940
_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 0.84707 0.19445 0.00022 1.00000
  Dy2 Dy 0.15293 0.80555 0.99978 1.00000
  Dy3 Dy 0.84707 0.19445 0.49978 1.00000
  Dy4 Dy 0.15293 0.80555 0.50022 1.00000
  Dy5 Dy 0.67496 0.85077 0.25000 1.00000
  Dy6 Dy 0.32504 0.14923 0.75000 1.00000
  Y1 Y 0.00181 0.50700 0.25000 1.00000
  Y2 Y 0.99819 0.49300 0.75000 1.00000
  Ho1 Ho 0.33296 0.16733 0.25000 1.00000
  Ho2 Ho 0.66704 0.83267 0.75000 1.00000
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