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ErPd7Au5

Alexandria ALEX

Alex-ID: agm003679928 · Space group: Imm2 (#44)

Basic Information

Formula
ErPd7Au5
Alex-ID
agm003679928
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
233.68
ų
Cell a
5.4503
Å
Cell b
7.0924
Å
Cell c
7.0924
Å
α angle
81.35
°
β angle
67.40
°
γ angle
67.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPd7Au5
Er
1.00 · 7.7%
Pd
7.00 · 53.8%
Au
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.2109
eV/atom
Corrected total energy
-60.0418
eV
Raw total energy
-60.0418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
8.2109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_45_spg44

Decomposition

ErPd4Au3 PdAu Er(Pd3Au)2

Computed at

2022-04-10 07:56:51.122756

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: agm003679928).

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 agm003679928
data_agm003679928
_cell_length_a     5.45028
_cell_length_b     7.09241
_cell_length_c     7.09241
_cell_angle_alpha  81.35434
_cell_angle_beta   67.40386
_cell_angle_gamma  67.40386
_cell_volume       233.68446
_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 0.98296 0.01704 0.01704 1.00000
  Pd1 Pd 0.65107 0.34893 0.34893 1.00000
  Pd2 Pd 0.34542 0.65458 0.65458 1.00000
  Pd3 Pd 0.00200 0.34501 0.65098 1.00000
  Pd4 Pd 0.00200 0.65098 0.34501 1.00000
  Pd5 Pd 0.30801 0.19199 0.19199 1.00000
  Pd6 Pd 0.50178 0.76906 0.22738 1.00000
  Pd7 Pd 0.50178 0.22738 0.76906 1.00000
  Au1 Au 0.50201 0.00074 0.49484 1.00000
  Au2 Au 0.00241 0.00074 0.49484 1.00000
  Au3 Au 0.50201 0.49484 0.00074 1.00000
  Au4 Au 0.00241 0.49484 0.00074 1.00000
  Au5 Au 0.69612 0.80388 0.80388 1.00000
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