Navigation

HEAS Data Platform · Materials Science Database

Li2CeZrH8

Alexandria ALEX

Alex-ID: agm079181350 · Space group: C2/m (#12)

Basic Information

Formula
Li2CeZrH8
Alex-ID
agm079181350
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.41
ų
Cell a
5.8271
Å
Cell b
5.8271
Å
Cell c
5.6541
Å
α angle
66.38
°
β angle
113.62
°
γ angle
139.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CeZrH8
Li
2.00 · 16.7%
Ce
1.00 · 8.3%
Zr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.3980
eV/atom
Corrected total energy
-49.0041
eV
Raw total energy
-49.0041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.1940
Total magnetisation
0.4557
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Li(Zr2H5)2 LiH9 LiH CeH3

Computed at

2025-05-27 07:37:35

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: agm079181350).

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 agm079181350
data_agm079181350
_cell_length_a     5.82706
_cell_length_b     5.82706
_cell_length_c     5.65412
_cell_angle_alpha  66.37516
_cell_angle_beta   113.62484
_cell_angle_gamma  139.19541
_cell_volume       113.41161
_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 0.25803 0.74197 0.83790 1.00000
  Li2 Li 0.74197 0.25803 0.16210 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.37282 0.12230 0.87726 1.00000
  H2 H 0.62718 0.87770 0.12274 1.00000
  H3 H 0.12230 0.37282 0.12274 1.00000
  H4 H 0.87770 0.62718 0.87726 1.00000
  H5 H 0.91116 0.08884 0.58574 1.00000
  H6 H 0.08884 0.91116 0.41426 1.00000
  H7 H 0.42340 0.57660 0.81113 1.00000
  H8 H 0.57660 0.42340 0.18887 1.00000
Get direct link