Navigation

HEAS Data Platform · Materials Science Database

Ho3(Cu2Pd)2

Alexandria ALEX

Alex-ID: agm005606601 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(Cu2Pd)2
Alex-ID
agm005606601
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.48
ų
Cell a
4.2998
Å
Cell b
5.5740
Å
Cell c
8.2999
Å
α angle
110.74
°
β angle
90.00
°
γ angle
112.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(Cu2Pd)2
Ho
3.00 · 33.3%
Cu
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.4506
eV/atom
Corrected total energy
-44.8164
eV
Raw total energy
-44.8164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Ho2Cu7 HoCu5 HoPd

Computed at

2023-06-26 23:49:39.927005

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: agm005606601).

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 agm005606601
data_agm005606601
_cell_length_a     4.29985
_cell_length_b     5.57398
_cell_length_c     8.29991
_cell_angle_alpha  110.73871
_cell_angle_beta   90.00000
_cell_angle_gamma  112.68766
_cell_volume       169.47736
_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 0.66901 0.33803 0.66284 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.33099 0.66197 0.33716 1.00000
  Cu1 Cu 0.72417 0.44835 0.04749 1.00000
  Cu2 Cu 0.27583 0.55165 0.95251 1.00000
  Cu3 Cu 0.95016 0.90032 0.60853 1.00000
  Cu4 Cu 0.04984 0.09968 0.39147 1.00000
  Pd1 Pd 0.61044 0.22088 0.27172 1.00000
  Pd2 Pd 0.38956 0.77912 0.72828 1.00000
Get direct link