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HoCuNi4

Alexandria ALEX

Alex-ID: agm079113100 · Space group: P-6m2 (#187)

Basic Information

Formula
HoCuNi4
Alex-ID
agm079113100
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
82.32
ų
Cell a
4.8927
Å
Cell b
4.8927
Å
Cell c
3.9709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCuNi4
Ho
1.00 · 16.7%
Cu
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.3022
eV/atom
Corrected total energy
-33.6874
eV
Raw total energy
-33.6874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
7.3673
Total magnetisation
0.6267
μB

Additional Information

Prototype ID

ABC4_1194_spg82

Decomposition

HoNi5 Ho2Ni7 Cu

Computed at

2025-04-13 23:31:01

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: agm079113100).

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 agm079113100
data_agm079113100
_cell_length_a     4.89268
_cell_length_b     4.89268
_cell_length_c     3.97089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       82.32145
_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
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.50000 1.00000
  Ni1 Ni 0.99827 0.49913 0.00000 1.00000
  Ni2 Ni 0.50087 0.00173 0.00000 1.00000
  Ni3 Ni 0.50087 0.49913 0.00000 1.00000
  Ni4 Ni 0.66667 0.33333 0.50000 1.00000
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