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ErAl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306828 · Space group: P-1 (#2)

Basic Information

Formula
ErAl(H4Pd)2
Alex-ID
agm007306828
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.87
ų
Cell a
4.6308
Å
Cell b
4.3641
Å
Cell c
6.3038
Å
α angle
79.46
°
β angle
99.05
°
γ angle
118.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl(H4Pd)2
Er
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.2470
eV/atom
Corrected total energy
-47.5757
eV
Raw total energy
-47.5757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2863
eV
DOS at Fermi level
0.6485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

AlPd2 ErH3 H2

Computed at

2024-02-09 08:17:01

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: agm007306828).

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 agm007306828
data_agm007306828
_cell_length_a     4.63084
_cell_length_b     4.36410
_cell_length_c     6.30380
_cell_angle_alpha  79.46065
_cell_angle_beta   99.05484
_cell_angle_gamma  118.33753
_cell_volume       109.87133
_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 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24306 0.93578 0.23978 1.00000
  H2 H 0.44063 0.64230 0.09710 1.00000
  H3 H 0.88431 0.19788 0.17244 1.00000
  H4 H 0.75694 0.06422 0.76022 1.00000
  H5 H 0.55937 0.35770 0.90290 1.00000
  H6 H 0.11569 0.80212 0.82756 1.00000
  H7 H 0.29442 0.60187 0.53895 1.00000
  H8 H 0.70558 0.39813 0.46105 1.00000
  Pd1 Pd 0.38953 0.63346 0.80810 1.00000
  Pd2 Pd 0.61047 0.36654 0.19190 1.00000
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