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Er5Al4Pd

Alexandria ALEX

Alex-ID: agm003648907 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er5Al4Pd
Alex-ID
agm003648907
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
223.56
ų
Cell a
3.5541
Å
Cell b
3.5541
Å
Cell c
17.6990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Al4Pd
Er
5.00 · 50.0%
Al
4.00 · 40.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.5028
eV/atom
Corrected total energy
-48.0176
eV
Raw total energy
-48.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Er3Al5Pd ErAl Er4AlPd

Computed at

2022-04-06 03:43:52.040432

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: agm003648907).

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 agm003648907
data_agm003648907
_cell_length_a     3.55406
_cell_length_b     3.55406
_cell_length_c     17.69901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.56210
_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 0.50000 0.50000 0.09430 1.00000
  Er2 Er 0.50000 0.50000 0.29782 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.70218 1.00000
  Er5 Er 0.50000 0.50000 0.90570 1.00000
  Al1 Al 0.00000 0.00000 0.19730 1.00000
  Al2 Al 0.00000 0.00000 0.39926 1.00000
  Al3 Al 0.00000 0.00000 0.60074 1.00000
  Al4 Al 0.00000 0.00000 0.80270 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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