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LiEr(H4Pd)2

Alexandria ALEX

Alex-ID: agm007744693 · Space group: P1 (#1)

Basic Information

Formula
LiEr(H4Pd)2
Alex-ID
agm007744693
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.39
ų
Cell a
4.5592
Å
Cell b
4.9393
Å
Cell c
6.4062
Å
α angle
67.71
°
β angle
72.20
°
γ angle
60.97
°

Composition

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

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.2565
eV/atom
Corrected total energy
-45.8583
eV
Raw total energy
-45.8583
eV

Electronic Structure

Indirect band gap
0.3119
eV
Direct band gap
0.4134
eV
DOS at Fermi level
0.2119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_186_spg1

Decomposition

ErH4Pd3 H4Pd LiH3Pd ErH3

Computed at

2024-08-14 08:52:48.403969

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: agm007744693).

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 agm007744693
data_agm007744693
_cell_length_a     4.55917
_cell_length_b     4.93929
_cell_length_c     6.40616
_cell_angle_alpha  67.71351
_cell_angle_beta   72.20296
_cell_angle_gamma  60.97355
_cell_volume       115.39157
_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
  Li1 Li 0.02433 0.03693 0.89737 1.00000
  Er1 Er 0.42117 0.65005 0.50105 1.00000
  H1 H 0.88687 0.74368 0.47510 1.00000
  H2 H 0.44104 0.07267 0.83544 1.00000
  H3 H 0.12000 0.09404 0.57770 1.00000
  H4 H 0.04825 0.66405 0.84668 1.00000
  H5 H 0.95620 0.30295 0.17220 1.00000
  H6 H 0.65460 0.45370 0.84070 1.00000
  H7 H 0.31968 0.56192 0.17253 1.00000
  H8 H 0.62624 0.93491 0.15742 1.00000
  Pd1 Pd 0.65721 0.66879 0.01621 1.00000
  Pd2 Pd 0.34440 0.31632 0.00759 1.00000
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