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ErPd2

Alexandria ALEX

Alex-ID: agm010214944 · Space group: Cmcm (#63)

Basic Information

Formula
ErPd2
Alex-ID
agm010214944
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
112.71
ų
Cell a
5.1870
Å
Cell b
5.1870
Å
Cell c
4.8572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPd2
Er
2.00 · 33.3%
Pd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.8278
eV/atom
Corrected total energy
-34.8639
eV
Raw total energy
-34.8639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
2.5162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1877_spg6

Decomposition

ErPd2

Computed at

2024-05-15 06:47:12.848040

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: agm010214944).

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 agm010214944
data_agm010214944
_cell_length_a     5.18703
_cell_length_b     5.18703
_cell_length_c     4.85722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.40832
_cell_volume       112.70787
_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 0.27630 0.27630 0.75000 1.00000
  Er2 Er 0.72370 0.72370 0.25000 1.00000
  Pd1 Pd 0.35135 0.00610 0.25000 1.00000
  Pd2 Pd 0.64865 0.99390 0.75000 1.00000
  Pd3 Pd 0.99390 0.64865 0.75000 1.00000
  Pd4 Pd 0.00610 0.35135 0.25000 1.00000
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