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Ho4IrPd2

Alexandria ALEX

Alex-ID: agm005993046 · Space group: R-3m (#166)

Basic Information

Formula
Ho4IrPd2
Alex-ID
agm005993046
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.34
ų
Cell a
4.8651
Å
Cell b
4.8651
Å
Cell c
8.4949
Å
α angle
73.36
°
β angle
73.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4IrPd2
Ho
4.00 · 57.1%
Ir
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.7756
eV/atom
Corrected total energy
-42.9896
eV
Raw total energy
-42.9896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

Ho7Ir3 Ho5Ir3 HoPd

Computed at

2023-10-14 10:11:12

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: agm005993046).

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 agm005993046
data_agm005993046
_cell_length_a     4.86512
_cell_length_b     4.86512
_cell_length_c     8.49493
_cell_angle_alpha  73.36017
_cell_angle_beta   73.36018
_cell_angle_gamma  59.99999
_cell_volume       164.33690
_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 0.87738 0.87738 0.36787 1.00000
  Ho2 Ho 0.12262 0.12262 0.63213 1.00000
  Ho3 Ho 0.62670 0.62670 0.11990 1.00000
  Ho4 Ho 0.37330 0.37330 0.88010 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75125 0.75125 0.74624 1.00000
  Pd2 Pd 0.24875 0.24875 0.25376 1.00000
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