Navigation

HEAS Data Platform · Materials Science Database

HoNiPd

Alexandria ALEX

Alex-ID: agm005696735 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
HoNiPd
Alex-ID
agm005696735
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
102.64
ų
Cell a
5.1411
Å
Cell b
5.2421
Å
Cell c
5.2421
Å
α angle
62.48
°
β angle
60.63
°
γ angle
60.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNiPd
Ho
2.00 · 33.3%
Ni
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.6397
eV/atom
Corrected total energy
-34.9487
eV
Raw total energy
-34.9487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
3.1530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ho3Pd4 HoNi3 Ho3Pd5

Computed at

2023-06-17 22:35:29.303316

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: agm005696735).

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 agm005696735
data_agm005696735
_cell_length_a     5.14113
_cell_length_b     5.24208
_cell_length_c     5.24208
_cell_angle_alpha  62.48336
_cell_angle_beta   60.63499
_cell_angle_gamma  60.63499
_cell_volume       102.63761
_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 0.88189 0.36811 0.36811 1.00000
  Ho2 Ho 0.11811 0.63189 0.63189 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
Get direct link