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HoPd4Au3

Alexandria ALEX

Alex-ID: agm003559366 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
HoPd4Au3
Alex-ID
agm003559366
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
146.25
ų
Cell a
6.1704
Å
Cell b
6.1704
Å
Cell c
6.1704
Å
α angle
78.81
°
β angle
127.44
°
γ angle
125.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPd4Au3
Ho
1.00 · 12.5%
Pd
4.00 · 50.0%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-0.3081
eV/atom
Corrected total energy
-37.6465
eV
Raw total energy
-37.6465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
3.3293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_349_spg44

Decomposition

HoPd4Au3

Computed at

2022-04-05 22:04:37.758075

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: agm003559366).

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 agm003559366
data_agm003559366
_cell_length_a     6.17044
_cell_length_b     6.17044
_cell_length_c     6.17044
_cell_angle_alpha  78.81024
_cell_angle_beta   127.44380
_cell_angle_gamma  125.87904
_cell_volume       146.24801
_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 0.29074 0.50000 0.79074 1.00000
  Pd1 Pd 0.09947 0.76290 0.86237 1.00000
  Pd2 Pd 0.09947 0.23711 0.33658 1.00000
  Pd3 Pd 0.56743 0.24716 0.32028 1.00000
  Pd4 Pd 0.07312 0.75284 0.32028 1.00000
  Au1 Au 0.59968 0.25704 0.85673 1.00000
  Au2 Au 0.82141 0.00000 0.82141 1.00000
  Au3 Au 0.59968 0.74295 0.34263 1.00000
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