Navigation

HEAS Data Platform · Materials Science Database

Dy2Ho3Ni4

Alexandria ALEX

Alex-ID: agm005682864 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy2Ho3Ni4
Alex-ID
agm005682864
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
380.33
ų
Cell a
7.5237
Å
Cell b
7.3095
Å
Cell c
7.2260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho3Ni4
Dy
4.00 · 22.2%
Ho
6.00 · 33.3%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.3890
eV/atom
Corrected total energy
-99.1584
eV
Raw total energy
-99.1584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Dy3Ni DyHoNi2 HoNi

Computed at

2023-06-27 19:01:37.081827

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: agm005682864).

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 agm005682864
data_agm005682864
_cell_length_a     7.52371
_cell_length_b     7.30947
_cell_length_c     7.22595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84934
_cell_volume       380.32647
_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 0.59615 0.20103 0.32079 1.00000
  Dy2 Dy 0.90385 0.79897 0.82079 1.00000
  Dy3 Dy 0.40385 0.79897 0.67921 1.00000
  Dy4 Dy 0.09615 0.20103 0.17921 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.75132 0.23618 0.82921 1.00000
  Ho4 Ho 0.74868 0.76382 0.32921 1.00000
  Ho5 Ho 0.24868 0.76382 0.17079 1.00000
  Ho6 Ho 0.25132 0.23618 0.67079 1.00000
  Ni1 Ni 0.88233 0.08947 0.52848 1.00000
  Ni2 Ni 0.61767 0.91053 0.02848 1.00000
  Ni3 Ni 0.11767 0.91053 0.47152 1.00000
  Ni4 Ni 0.38233 0.08947 0.97152 1.00000
  Ni5 Ni 0.88347 0.49923 0.11897 1.00000
  Ni6 Ni 0.61653 0.50077 0.61897 1.00000
  Ni7 Ni 0.11653 0.50077 0.88103 1.00000
  Ni8 Ni 0.38347 0.49923 0.38103 1.00000
Get direct link