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Er2Al3Pd

Alexandria ALEX

Alex-ID: agm005686146 · Space group: R-3m (#166)

Basic Information

Formula
Er2Al3Pd
Alex-ID
agm005686146
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.04
ų
Cell a
5.5409
Å
Cell b
5.5409
Å
Cell c
5.4132
Å
α angle
89.93
°
β angle
120.77
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al3Pd
Er
2.00 · 33.3%
Al
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.6928
eV/atom
Corrected total energy
-29.7120
eV
Raw total energy
-29.7120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6083
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Er3Al5Pd ErAlPd

Computed at

2023-08-07 03:26:04.445857

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: agm005686146).

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 agm005686146
data_agm005686146
_cell_length_a     5.54091
_cell_length_b     5.54091
_cell_length_c     5.41321
_cell_angle_alpha  89.93310
_cell_angle_beta   120.77401
_cell_angle_gamma  120.08469
_cell_volume       116.04230
_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 0.75249 0.37631 0.12880 1.00000
  Er2 Er 0.24751 0.62369 0.87120 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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