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HoCuNi

Alexandria ALEX

Alex-ID: agm014168191 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
HoCuNi
Alex-ID
agm014168191
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
100.35
ų
Cell a
5.1493
Å
Cell b
5.1493
Å
Cell c
5.2438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCuNi
Ho
2.00 · 33.3%
Cu
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.3384
eV/atom
Corrected total energy
-31.0748
eV
Raw total energy
-31.0748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
3.3167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_69_spg63

Decomposition

Ho2CuNi2 Ho3Cu2Ni7 HoCu2

Computed at

2025-04-16 03:06:18

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: agm014168191).

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 agm014168191
data_agm014168191
_cell_length_a     5.14928
_cell_length_b     5.14928
_cell_length_c     5.24377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.79953
_cell_volume       100.35360
_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 0.29739 0.70261 0.75000 1.00000
  Ho2 Ho 0.70261 0.29739 0.25000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.58806 0.41194 0.75000 1.00000
  Ni2 Ni 0.41194 0.58806 0.25000 1.00000
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