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ErPd6Au5

Alexandria ALEX

Alex-ID: agm003677458 · Space group: Cmmm (#65)

Basic Information

Formula
ErPd6Au5
Alex-ID
agm003677458
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.18
ų
Cell a
8.8899
Å
Cell b
4.2150
Å
Cell c
6.5783
Å
α angle
71.31
°
β angle
81.20
°
γ angle
61.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPd6Au5
Er
1.00 · 8.3%
Pd
6.00 · 50.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.3745
eV/atom
Corrected total energy
-56.6012
eV
Raw total energy
-56.6012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
3.9541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

ErPd4Au3 PdAu

Computed at

2022-04-10 01:30:02.759891

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: agm003677458).

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 agm003677458
data_agm003677458
_cell_length_a     8.88991
_cell_length_b     4.21495
_cell_length_c     6.57826
_cell_angle_alpha  71.31470
_cell_angle_beta   81.20390
_cell_angle_gamma  61.48957
_cell_volume       205.18268
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.74805 0.08422 0.33530 1.00000
  Pd2 Pd 0.25195 0.58048 0.33530 1.00000
  Pd3 Pd 0.24966 0.24965 0.00000 1.00000
  Pd4 Pd 0.75034 0.75035 1.00000 1.00000
  Pd5 Pd 0.74805 0.41952 0.66470 1.00000
  Pd6 Pd 0.25195 0.91578 0.66470 1.00000
  Au1 Au 0.50000 0.16430 0.67139 1.00000
  Au2 Au 1.00000 0.33151 0.33699 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.66849 0.66301 1.00000
  Au5 Au 0.50000 0.83570 0.32861 1.00000
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