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LiLaFeH6

Alexandria ALEX

Alex-ID: agm006999869 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiLaFeH6
Alex-ID
agm006999869
Elements
4
Sites
18
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
155.76
ų
Cell a
4.6055
Å
Cell b
4.6055
Å
Cell c
8.4798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaFeH6
Li
2.00 · 11.1%
La
2.00 · 11.1%
Fe
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.4372
eV/atom
Corrected total energy
-77.3549
eV
Raw total energy
-77.3549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1196
eV
DOS at Fermi level
3.3969
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

Li4FeH6 LaH3 LaFeH5

Computed at

2024-12-05 06:55:35

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: agm006999869).

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 agm006999869
data_agm006999869
_cell_length_a     4.60546
_cell_length_b     4.60546
_cell_length_c     8.47976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.76147
_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 0.33333 0.66667 0.25000 1.00000
  Li2 Li 0.66667 0.33333 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.66667 0.33333 0.25000 1.00000
  Fe2 Fe 0.33333 0.66667 0.75000 1.00000
  H1 H 0.51970 0.48030 0.12597 1.00000
  H2 H 0.96060 0.48030 0.12597 1.00000
  H3 H 0.48030 0.96060 0.62597 1.00000
  H4 H 0.03940 0.51970 0.87403 1.00000
  H5 H 0.51970 0.48030 0.37403 1.00000
  H6 H 0.96060 0.48030 0.37403 1.00000
  H7 H 0.48030 0.96060 0.87403 1.00000
  H8 H 0.51970 0.03940 0.37403 1.00000
  H9 H 0.03940 0.51970 0.62597 1.00000
  H10 H 0.51970 0.03940 0.12597 1.00000
  H11 H 0.48030 0.51970 0.62597 1.00000
  H12 H 0.48030 0.51970 0.87403 1.00000
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