Navigation

HEAS Data Platform · Materials Science Database

Dy2HoNi3

Alexandria ALEX

Alex-ID: agm019287597 · Space group: P-1 (#2)

Basic Information

Formula
Dy2HoNi3
Alex-ID
agm019287597
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
238.20
ų
Cell a
5.3991
Å
Cell b
5.6015
Å
Cell c
8.5514
Å
α angle
78.60
°
β angle
72.70
°
γ angle
77.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2HoNi3
Dy
4.00 · 33.3%
Ho
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.4587
eV/atom
Corrected total energy
-67.7799
eV
Raw total energy
-67.7799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
8.9923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_201_spg2

Decomposition

DyHoNi2 DyNi

Computed at

2024-12-03 11:56:20

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: agm019287597).

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 agm019287597
data_agm019287597
_cell_length_a     5.39910
_cell_length_b     5.60145
_cell_length_c     8.55144
_cell_angle_alpha  78.59986
_cell_angle_beta   72.69989
_cell_angle_gamma  76.99848
_cell_volume       238.20121
_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 0.22049 0.37965 0.62966 1.00000
  Dy2 Dy 0.77931 0.28660 0.03719 1.00000
  Dy3 Dy 0.22069 0.71340 0.96281 1.00000
  Dy4 Dy 0.77951 0.62035 0.37034 1.00000
  Ho1 Ho 0.77866 0.95387 0.70329 1.00000
  Ho2 Ho 0.22134 0.04613 0.29671 1.00000
  Ni1 Ni 0.35459 0.52410 0.27415 1.00000
  Ni2 Ni 0.64541 0.47590 0.72585 1.00000
  Ni3 Ni 0.64457 0.80973 0.05923 1.00000
  Ni4 Ni 0.64601 0.14209 0.39268 1.00000
  Ni5 Ni 0.35399 0.85791 0.60732 1.00000
  Ni6 Ni 0.35543 0.19027 0.94077 1.00000
Get direct link