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Li2Fe5H4

Alexandria ALEX

Alex-ID: agm006348495 · Space group: C2/m (#12)

Basic Information

Formula
Li2Fe5H4
Alex-ID
agm006348495
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.66
ų
Cell a
5.8168
Å
Cell b
5.8168
Å
Cell c
7.4061
Å
α angle
62.99
°
β angle
62.99
°
γ angle
26.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe5H4
Li
2.00 · 18.2%
Fe
5.00 · 45.5%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2143
eV/atom
Formation energy
-0.0182
eV/atom
Corrected total energy
-59.3002
eV
Raw total energy
-59.3002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.2098
Total magnetisation
11.6647
μB

Additional Information

Prototype ID

A2B4C5_380_spg12

Decomposition

FeH Li4FeH6 Fe

Computed at

2024-06-24 12:06:15.252885

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: agm006348495).

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 agm006348495
data_agm006348495
_cell_length_a     5.81682
_cell_length_b     5.81682
_cell_length_c     7.40615
_cell_angle_alpha  62.99297
_cell_angle_beta   62.99297
_cell_angle_gamma  26.72468
_cell_volume       99.66385
_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 0.59431 0.59431 0.58023 1.00000
  Li2 Li 0.40569 0.40569 0.41977 1.00000
  Fe1 Fe 0.13886 0.13886 0.14125 1.00000
  Fe2 Fe 0.86114 0.86114 0.85875 1.00000
  Fe3 Fe 0.20769 0.20769 0.78399 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  Fe5 Fe 0.79231 0.79231 0.21601 1.00000
  H1 H 0.61494 0.61494 0.30863 1.00000
  H2 H 0.96144 0.96144 0.18398 1.00000
  H3 H 0.38506 0.38506 0.69137 1.00000
  H4 H 0.03856 0.03856 0.81602 1.00000
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