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Er2Al2ZnPd5

Alexandria ALEX

Alex-ID: agm005141850 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er2Al2ZnPd5
Alex-ID
agm005141850
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
351.95
ų
Cell a
3.4154
Å
Cell b
10.1513
Å
Cell c
10.1513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al2ZnPd5
Er
4.00 · 20.0%
Al
4.00 · 20.0%
Zn
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-0.7409
eV/atom
Corrected total energy
-102.5374
eV
Raw total energy
-102.5374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ErAl2Pd3 ErAl2Pd5 ErZnPd

Computed at

2022-07-14 11:21:55.478954

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: agm005141850).

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 agm005141850
data_agm005141850
_cell_length_a     3.41538
_cell_length_b     10.15133
_cell_length_c     10.15133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.95299
_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 0.67432 0.17432 1.00000
  Er2 Er 0.00000 0.32568 0.82568 1.00000
  Er3 Er 0.00000 0.17432 0.32568 1.00000
  Er4 Er 0.00000 0.82568 0.67432 1.00000
  Al1 Al 0.00000 0.12651 0.62651 1.00000
  Al2 Al 0.00000 0.87349 0.37349 1.00000
  Al3 Al 0.00000 0.62651 0.87349 1.00000
  Al4 Al 0.00000 0.37349 0.12651 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20220 0.05543 1.00000
  Pd2 Pd 0.50000 0.79780 0.94457 1.00000
  Pd3 Pd 0.50000 0.05543 0.79780 1.00000
  Pd4 Pd 0.50000 0.70220 0.44457 1.00000
  Pd5 Pd 0.50000 0.94457 0.20220 1.00000
  Pd6 Pd 0.50000 0.29780 0.55543 1.00000
  Pd7 Pd 0.50000 0.55543 0.70220 1.00000
  Pd8 Pd 0.50000 0.44457 0.29780 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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