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Dy(Ho3Ni)2

Alexandria ALEX

Alex-ID: agm005808457 · Space group: Immm (#71)

Basic Information

Formula
Dy(Ho3Ni)2
Alex-ID
agm005808457
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
469.37
ų
Cell a
8.5051
Å
Cell b
8.5051
Å
Cell c
8.5051
Å
α angle
105.77
°
β angle
115.65
°
γ angle
107.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Ho3Ni)2
Dy
2.00 · 11.1%
Ho
12.00 · 66.7%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.1294
eV/atom
Corrected total energy
-89.6147
eV
Raw total energy
-89.6147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
26.2051
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

DyHo2Ni Dy5Ho Ho3Ni

Computed at

2023-07-08 22:01:07.529255

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: agm005808457).

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 agm005808457
data_agm005808457
_cell_length_a     8.50512
_cell_length_b     8.50512
_cell_length_c     8.50512
_cell_angle_alpha  105.76651
_cell_angle_beta   115.64845
_cell_angle_gamma  107.18356
_cell_volume       469.37139
_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 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50689 0.80923 0.69766 1.00000
  Ho2 Ho 0.49311 0.19077 0.30234 1.00000
  Ho3 Ho 0.11157 0.80923 0.30234 1.00000
  Ho4 Ho 0.88843 0.19077 0.69766 1.00000
  Ho5 Ho 0.78207 0.00722 0.22514 1.00000
  Ho6 Ho 0.21793 0.99278 0.77486 1.00000
  Ho7 Ho 0.21793 0.44307 0.22514 1.00000
  Ho8 Ho 0.78207 0.55693 0.77486 1.00000
  Ho9 Ho 0.69487 0.31205 0.00693 1.00000
  Ho10 Ho 0.30513 0.68795 0.99307 1.00000
  Ho11 Ho 0.30513 0.31205 0.61718 1.00000
  Ho12 Ho 0.69487 0.68795 0.38282 1.00000
  Ni1 Ni 0.50000 0.11956 0.61956 1.00000
  Ni2 Ni 0.50000 0.88044 0.38044 1.00000
  Ni3 Ni 0.63621 0.63621 1.00000 1.00000
  Ni4 Ni 0.36379 0.36379 0.00000 1.00000
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