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Ho4PdRu2Au

Alexandria ALEX

Alex-ID: agm026474141 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ho4PdRu2Au
Alex-ID
agm026474141
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
165.87
ų
Cell a
3.4263
Å
Cell b
6.8260
Å
Cell c
7.0921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4PdRu2Au
Ho
4.00 · 50.0%
Pd
1.00 · 12.5%
Ru
2.00 · 25.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6990
eV/atom
Corrected total energy
-50.9277
eV
Raw total energy
-50.9277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Ho4PdRu2Au

Computed at

2024-09-25 02:51:06.760478

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: agm026474141).

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 agm026474141
data_agm026474141
_cell_length_a     3.42630
_cell_length_b     6.82600
_cell_length_c     7.09206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.86853
_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 0.25335 0.26505 1.00000
  Ho2 Ho 0.00000 0.74665 0.73495 1.00000
  Ho3 Ho 0.00000 0.25335 0.73495 1.00000
  Ho4 Ho 0.00000 0.74665 0.26505 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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