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LiCeH6Pd

Alexandria ALEX

Alex-ID: agm006933192 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
LiCeH6Pd
Alex-ID
agm006933192
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
83.83
ų
Cell a
4.8018
Å
Cell b
4.8018
Å
Cell c
4.1984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeH6Pd
Li
1.00 · 11.1%
Ce
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.3762
eV/atom
Corrected total energy
-35.8650
eV
Raw total energy
-35.8650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
4.5295
Total magnetisation
1.0071
μB

Additional Information

Prototype ID

ABCD6_167_spg1

Decomposition

CeH3 LiH3Pd

Computed at

2024-10-15 10:21:10.700101

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: agm006933192).

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 agm006933192
data_agm006933192
_cell_length_a     4.80179
_cell_length_b     4.80179
_cell_length_c     4.19840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       83.83397
_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 0.00000 0.00000 0.39129 1.00000
  Ce1 Ce 0.33333 0.66667 0.85052 1.00000
  H1 H 0.47745 0.95491 0.32151 1.00000
  H2 H 0.83734 0.16266 0.76382 1.00000
  H3 H 0.83734 0.67468 0.76382 1.00000
  H4 H 0.32532 0.16266 0.76382 1.00000
  H5 H 0.47745 0.52255 0.32151 1.00000
  H6 H 0.04509 0.52255 0.32151 1.00000
  Pd1 Pd 0.66667 0.33333 0.50201 1.00000
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