Navigation

HEAS Data Platform · Materials Science Database

Li5(FeH6)2

Alexandria ALEX

Alex-ID: agm005671276 · Space group: C2/m (#12)

Basic Information

Formula
Li5(FeH6)2
Alex-ID
agm005671276
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.59
ų
Cell a
4.7887
Å
Cell b
5.5460
Å
Cell c
5.5460
Å
α angle
61.69
°
β angle
81.18
°
γ angle
81.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(FeH6)2
Li
5.00 · 26.3%
Fe
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.2575
eV/atom
Corrected total energy
-70.2646
eV
Raw total energy
-70.2646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
2.2747
Total magnetisation
0.0631
μB

Additional Information

Prototype ID

A2B5C12_124_spg12

Decomposition

FeH LiH9 Li4FeH6

Computed at

2023-06-23 06:45:06.620687

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: agm005671276).

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 agm005671276
data_agm005671276
_cell_length_a     4.78870
_cell_length_b     5.54597
_cell_length_c     5.54597
_cell_angle_alpha  61.68922
_cell_angle_beta   81.18091
_cell_angle_gamma  81.18093
_cell_volume       127.58765
_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 0.03898 0.24217 0.24217 1.00000
  Li2 Li 0.49342 0.36975 0.36975 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.50658 0.63025 0.63025 1.00000
  Li5 Li 0.96102 0.75783 0.75783 1.00000
  Fe1 Fe 0.00000 0.74940 0.25060 1.00000
  Fe2 Fe 1.00000 0.25060 0.74940 1.00000
  H1 H 0.86912 0.07006 0.07006 1.00000
  H2 H 0.22907 0.11457 0.59368 1.00000
  H3 H 0.22907 0.59368 0.11457 1.00000
  H4 H 0.76517 0.12890 0.67061 1.00000
  H5 H 0.76517 0.67061 0.12890 1.00000
  H6 H 0.85908 0.45956 0.45956 1.00000
  H7 H 0.14092 0.54044 0.54044 1.00000
  H8 H 0.23483 0.87110 0.32939 1.00000
  H9 H 0.23483 0.32939 0.87110 1.00000
  H10 H 0.77093 0.88543 0.40632 1.00000
  H11 H 0.77093 0.40632 0.88543 1.00000
  H12 H 0.13088 0.92994 0.92994 1.00000
Get direct link