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Ho(Pd2Au)2

Alexandria ALEX

Alex-ID: agm005841576 · Space group: P1 (#1)

Basic Information

Formula
Ho(Pd2Au)2
Alex-ID
agm005841576
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.01
ų
Cell a
5.7895
Å
Cell b
7.2923
Å
Cell c
7.3794
Å
α angle
118.15
°
β angle
112.03
°
γ angle
91.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Pd2Au)2
Ho
2.00 · 14.3%
Pd
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.4959
eV/atom
Corrected total energy
-70.7523
eV
Raw total energy
-70.7523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
4.8571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2498_spg1

Decomposition

HoPd4Au3 Ho(Pd3Au)2 Ho2Pd5Au

Computed at

2023-10-14 15:17:31

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: agm005841576).

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 agm005841576
data_agm005841576
_cell_length_a     5.78951
_cell_length_b     7.29227
_cell_length_c     7.37936
_cell_angle_alpha  118.15241
_cell_angle_beta   112.02552
_cell_angle_gamma  91.24431
_cell_volume       247.00620
_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 0.22240 0.66763 0.44575 1.00000
  Ho2 Ho 0.96264 0.00435 0.92331 1.00000
  Pd1 Pd 0.78437 0.10405 0.57899 1.00000
  Pd2 Pd 0.39676 0.57629 0.77994 1.00000
  Pd3 Pd 0.42944 0.29338 0.35962 1.00000
  Pd4 Pd 0.92274 0.29075 0.35531 1.00000
  Pd5 Pd 0.89197 0.56351 0.76693 1.00000
  Pd6 Pd 0.84509 0.83963 0.17791 1.00000
  Pd7 Pd 0.24486 0.38646 0.99987 1.00000
  Pd8 Pd 0.47058 0.01964 0.93990 1.00000
  Au1 Au 0.70800 0.65756 0.41568 1.00000
  Au2 Au 0.28115 0.12124 0.58728 1.00000
  Au3 Au 0.74707 0.38717 0.99382 1.00000
  Au4 Au 0.34295 0.83833 0.17570 1.00000
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