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Er(HPd3)2

Alexandria ALEX

Alex-ID: agm097862958 · Space group: P1 (#1)

Basic Information

Formula
Er(HPd3)2
Alex-ID
agm097862958
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.08
ų
Cell a
4.6514
Å
Cell b
4.8736
Å
Cell c
5.7860
Å
α angle
89.18
°
β angle
90.96
°
γ angle
91.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(HPd3)2
Er
1.00 · 11.1%
H
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.3545
eV/atom
Corrected total energy
-45.3899
eV
Raw total energy
-45.3899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1713_spg12

Decomposition

HPd Er2HPd6 Pd

Computed at

2025-04-06 23:23:45

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: agm097862958).

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 agm097862958
data_agm097862958
_cell_length_a     4.65139
_cell_length_b     4.87357
_cell_length_c     5.78599
_cell_angle_alpha  89.18298
_cell_angle_beta   90.95756
_cell_angle_gamma  91.55556
_cell_volume       131.08267
_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 0.12256 0.63750 0.30843 1.00000
  H1 H 0.90418 0.31947 0.81719 1.00000
  H2 H 0.75583 0.82537 0.56283 1.00000
  Pd1 Pd 0.61874 0.47680 0.04621 1.00000
  Pd2 Pd 0.61483 0.46700 0.55824 1.00000
  Pd3 Pd 0.12624 0.14544 0.04396 1.00000
  Pd4 Pd 0.11954 0.65098 0.79798 1.00000
  Pd5 Pd 0.62071 0.99576 0.30442 1.00000
  Pd6 Pd 0.61736 0.98169 0.81074 1.00000
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