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LiLaH3

Alexandria ALEX

Alex-ID: agm003723219 · Space group: Cmcm (#63)

Basic Information

Formula
LiLaH3
Alex-ID
agm003723219
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
121.83
ų
Cell a
4.1085
Å
Cell b
4.8716
Å
Cell c
6.4256
Å
α angle
90.00
°
β angle
108.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaH3
Li
2.00 · 20.0%
La
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.5597
eV/atom
Corrected total energy
-38.7174
eV
Raw total energy
-38.7174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0672
eV
DOS at Fermi level
2.7906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_15_spg11

Decomposition

LaH2 LiH

Computed at

2022-04-15 23:06:32.931071

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: agm003723219).

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 agm003723219
data_agm003723219
_cell_length_a     4.10850
_cell_length_b     4.87159
_cell_length_c     6.42564
_cell_angle_alpha  90.00000
_cell_angle_beta   108.68697
_cell_angle_gamma  90.00000
_cell_volume       121.82875
_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 0.58015 0.75000 0.66056 1.00000
  Li2 Li 0.41985 0.25000 0.33944 1.00000
  La1 La 0.85506 0.75000 0.21016 1.00000
  La2 La 0.14494 0.25000 0.78984 1.00000
  H1 H 0.31557 0.98942 0.13134 1.00000
  H2 H 0.68443 0.01058 0.86866 1.00000
  H3 H 0.31557 0.51058 0.13134 1.00000
  H4 H 0.68443 0.48942 0.86866 1.00000
  H5 H 0.06570 0.75000 0.63146 1.00000
  H6 H 0.93430 0.25000 0.36854 1.00000
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