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Ho(Pd3Au)2

Alexandria ALEX

Alex-ID: agm003484580 · Space group: C2/m (#12)

Basic Information

Formula
Ho(Pd3Au)2
Alex-ID
agm003484580
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.13
ų
Cell a
4.1659
Å
Cell b
4.9523
Å
Cell c
8.6112
Å
α angle
72.20
°
β angle
76.00
°
γ angle
65.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Pd3Au)2
Ho
1.00 · 11.1%
Pd
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.4330
eV/atom
Corrected total energy
-46.1874
eV
Raw total energy
-46.1874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

Ho(Pd3Au)2

Computed at

2022-03-10 12:07:34.769181

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: agm003484580).

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 agm003484580
data_agm003484580
_cell_length_a     4.16590
_cell_length_b     4.95227
_cell_length_c     8.61116
_cell_angle_alpha  72.19895
_cell_angle_beta   76.00190
_cell_angle_gamma  65.12719
_cell_volume       152.13303
_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 0.50000 0.50000 1.00000
  Pd1 Pd 0.66261 0.72855 0.94624 1.00000
  Pd2 Pd 0.33739 0.27145 0.05376 1.00000
  Pd3 Pd 0.00778 0.82101 0.16343 1.00000
  Pd4 Pd 0.33885 0.93985 0.38246 1.00000
  Pd5 Pd 0.99222 0.17899 0.83657 1.00000
  Pd6 Pd 0.66115 0.06015 0.61754 1.00000
  Au1 Au 0.32110 0.62639 0.73142 1.00000
  Au2 Au 0.67890 0.37361 0.26858 1.00000
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