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ErPd5

Alexandria ALEX

Alex-ID: agm014941240 · Space group: Pmma (#51)

Basic Information

Formula
ErPd5
Alex-ID
agm014941240
Elements
2
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
200.09
ų
Cell a
4.0947
Å
Cell b
5.7071
Å
Cell c
8.5620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPd5
Er
2.00 · 16.7%
Pd
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.5976
eV/atom
Corrected total energy
-68.2257
eV
Raw total energy
-68.2257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1390_spg9

Decomposition

ErPd5

Computed at

2025-04-14 05:25:24

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: agm014941240).

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 agm014941240
data_agm014941240
_cell_length_a     4.09475
_cell_length_b     5.70706
_cell_length_c     8.56204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.08631
_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 0.25000 0.32985 1.00000
  Er2 Er 0.50000 0.75000 0.67015 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50499 0.16291 1.00000
  Pd3 Pd 0.50000 0.75000 0.00086 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
  Pd5 Pd 0.00000 0.00499 0.83709 1.00000
  Pd6 Pd 0.50000 0.25000 0.99914 1.00000
  Pd7 Pd 0.50000 0.25000 0.67227 1.00000
  Pd8 Pd 0.00000 0.49501 0.83709 1.00000
  Pd9 Pd 0.50000 0.75000 0.32773 1.00000
  Pd10 Pd 0.00000 0.99501 0.16291 1.00000
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