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LiH8PdRh4

Alexandria ALEX

Alex-ID: agm006993344 · Space group: R3m (#160)

Basic Information

Formula
LiH8PdRh4
Alex-ID
agm006993344
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
121.36
ų
Cell a
5.5719
Å
Cell b
5.5719
Å
Cell c
5.5404
Å
α angle
59.89
°
β angle
59.89
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH8PdRh4
Li
1.00 · 7.1%
H
8.00 · 57.1%
Pd
1.00 · 7.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.1098
eV/atom
Corrected total energy
-63.9679
eV
Raw total energy
-63.9679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_115_spg160

Decomposition

LiH3Rh H8Rh3 HPd Rh

Computed at

2024-03-05 22:14:27.029374

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: agm006993344).

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 agm006993344
data_agm006993344
_cell_length_a     5.57194
_cell_length_b     5.57194
_cell_length_c     5.54036
_cell_angle_alpha  59.88526
_cell_angle_beta   59.88526
_cell_angle_gamma  59.93663
_cell_volume       121.35948
_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 0.37571 0.37571 0.87304 1.00000
  H1 H 0.24282 0.81038 0.70536 1.00000
  H2 H 0.81038 0.24282 0.70536 1.00000
  H3 H 0.24178 0.24178 0.70684 1.00000
  H4 H 0.22886 0.22886 0.31430 1.00000
  H5 H 0.74201 0.23764 0.27774 1.00000
  H6 H 0.23764 0.74201 0.27774 1.00000
  H7 H 0.74381 0.74381 0.27627 1.00000
  H8 H 0.75831 0.75831 0.72747 1.00000
  Pd1 Pd 0.99835 0.99835 0.00510 1.00000
  Rh1 Rh 0.62559 0.62559 0.12450 1.00000
  Rh2 Rh 0.99889 0.50075 0.50236 1.00000
  Rh3 Rh 0.50075 0.99889 0.50236 1.00000
  Rh4 Rh 0.99921 0.99921 0.50157 1.00000
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