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ErPd6

Alexandria ALEX

Alex-ID: agm005405835 · Space group: Im-3m (#229)

Basic Information

Formula
ErPd6
Alex-ID
agm005405835
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
168.76
ų
Cell a
6.0297
Å
Cell b
6.0297
Å
Cell c
6.0297
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPd6
Er
1.00 · 14.3%
Pd
6.00 · 85.7%

Energy & Stability

Energy above hull
1.1409
eV/atom
Formation energy
0.6190
eV/atom
Corrected total energy
-31.3871
eV
Raw total energy
-31.3871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0182
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

ErPd5 ErPd8

Computed at

2022-12-15 19:46:45.247142

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: agm005405835).

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 agm005405835
data_agm005405835
_cell_length_a     6.02972
_cell_length_b     6.02972
_cell_length_c     6.02972
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       168.75968
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.50000 0.75000 0.25000 1.00000
  Pd3 Pd 0.25000 0.50000 0.75000 1.00000
  Pd4 Pd 0.75000 0.25000 0.50000 1.00000
  Pd5 Pd 0.50000 0.25000 0.75000 1.00000
  Pd6 Pd 0.75000 0.50000 0.25000 1.00000
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