Navigation

HEAS Data Platform · Materials Science Database

Er2Zn3Pd

Alexandria ALEX

Alex-ID: agm003428097 · Space group: Fmmm (#69)

Basic Information

Formula
Er2Zn3Pd
Alex-ID
agm003428097
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
235.90
ų
Cell a
5.6263
Å
Cell b
5.6263
Å
Cell c
8.9122
Å
α angle
113.41
°
β angle
113.41
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zn3Pd
Er
4.00 · 33.3%
Zn
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.5327
eV/atom
Corrected total energy
-42.6990
eV
Raw total energy
-42.6990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0754
eV
DOS at Fermi level
8.2627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

ErZnPd ErZn2

Computed at

2022-02-15 20:44:14.804247

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: agm003428097).

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 agm003428097
data_agm003428097
_cell_length_a     5.62631
_cell_length_b     5.62631
_cell_length_c     8.91221
_cell_angle_alpha  113.40562
_cell_angle_beta   113.40562
_cell_angle_gamma  75.02072
_cell_volume       235.89741
_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 0.75000 0.25000 0.50000 1.00000
  Er2 Er 0.74388 0.25612 0.00000 1.00000
  Er3 Er 0.25000 0.75000 0.50000 1.00000
  Er4 Er 0.25612 0.74388 0.00000 1.00000
  Zn1 Zn 0.83454 0.83454 0.16485 1.00000
  Zn2 Zn 0.66969 0.66969 0.83515 1.00000
  Zn3 Zn 0.16546 0.16546 0.83515 1.00000
  Zn4 Zn 0.33031 0.33031 0.16485 1.00000
  Zn5 Zn 0.16440 0.16440 0.32881 1.00000
  Zn6 Zn 0.83560 0.83560 0.67119 1.00000
  Pd1 Pd 0.66694 0.66694 0.33389 1.00000
  Pd2 Pd 0.33306 0.33306 0.66611 1.00000
Get direct link