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Er3Al3Pd2Au

Alexandria ALEX

Alex-ID: agm038136293 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Er3Al3Pd2Au
Alex-ID
agm038136293
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
180.44
ų
Cell a
7.2194
Å
Cell b
7.2194
Å
Cell c
3.9975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Al3Pd2Au
Er
3.00 · 33.3%
Al
3.00 · 33.3%
Pd
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.8603
eV/atom
Corrected total energy
-46.3309
eV
Raw total energy
-46.3309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Er3Al3PdAu2 ErAlPd

Computed at

2025-03-24 14:01:37

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: agm038136293).

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 agm038136293
data_agm038136293
_cell_length_a     7.21942
_cell_length_b     7.21942
_cell_length_c     3.99754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.43786
_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 0.99443 0.41134 0.50000 1.00000
  Er2 Er 0.41690 0.00557 0.50000 1.00000
  Er3 Er 0.58866 0.58310 0.50000 1.00000
  Al1 Al 0.24023 0.23546 0.00000 1.00000
  Al2 Al 0.99523 0.75977 0.00000 1.00000
  Al3 Al 0.76454 0.00477 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.66667 0.33333 0.00000 1.00000
  Au1 Au 0.33333 0.66667 0.00000 1.00000
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