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Ho(Pd2Au)3

Alexandria ALEX

Alex-ID: agm003570239 · Space group: C2/m (#12)

Basic Information

Formula
Ho(Pd2Au)3
Alex-ID
agm003570239
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.88
ų
Cell a
7.8645
Å
Cell b
5.4297
Å
Cell c
5.4297
Å
α angle
59.21
°
β angle
68.08
°
γ angle
68.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Pd2Au)3
Ho
1.00 · 10.0%
Pd
6.00 · 60.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-0.2396
eV/atom
Corrected total energy
-47.9637
eV
Raw total energy
-47.9637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
6.1271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_277_spg12

Decomposition

HoPd4Au3 PdAu Ho(Pd3Au)2

Computed at

2022-04-01 00:38:45.931188

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: agm003570239).

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 agm003570239
data_agm003570239
_cell_length_a     7.86446
_cell_length_b     5.42971
_cell_length_c     5.42971
_cell_angle_alpha  59.20512
_cell_angle_beta   68.08320
_cell_angle_gamma  68.08320
_cell_volume       179.88052
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.31219 0.07964 0.57171 1.00000
  Pd2 Pd 0.68781 0.42829 0.92036 1.00000
  Pd3 Pd 0.68781 0.92036 0.42829 1.00000
  Pd4 Pd 0.31219 0.57171 0.07964 1.00000
  Pd5 Pd 0.05340 0.63045 0.63045 1.00000
  Pd6 Pd 0.94660 0.36955 0.36955 1.00000
  Au1 Au 0.29223 0.08596 0.08596 1.00000
  Au2 Au 0.70777 0.91404 0.91404 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
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