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Li3Fe2H7

Alexandria ALEX

Alex-ID: agm006374489 · Space group: I4/mmm (#139)

Basic Information

Formula
Li3Fe2H7
Alex-ID
agm006374489
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.93
ų
Cell a
8.4070
Å
Cell b
8.4070
Å
Cell c
3.2190
Å
α angle
78.96
°
β angle
78.96
°
γ angle
22.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Fe2H7
Li
3.00 · 25.0%
Fe
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.2524
eV/atom
Corrected total energy
-48.3735
eV
Raw total energy
-48.3735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
3.8458
Total magnetisation
1.7446
μB

Additional Information

Prototype ID

A2B3C7_206_spg139

Decomposition

FeH LiH9 Li4FeH6

Computed at

2024-02-24 17:21:06

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: agm006374489).

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 agm006374489
data_agm006374489
_cell_length_a     8.40697
_cell_length_b     8.40697
_cell_length_c     3.21904
_cell_angle_alpha  78.96205
_cell_angle_beta   78.96205
_cell_angle_gamma  22.09496
_cell_volume       83.93311
_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 0.50007 0.49993 0.00000 1.00000
  Li2 Li 0.68376 0.68358 0.81654 1.00000
  Li3 Li 0.31642 0.31624 0.18346 1.00000
  Fe1 Fe 0.89940 0.89924 0.60069 1.00000
  Fe2 Fe 0.10076 0.10060 0.39931 1.00000
  H1 H 0.90588 0.90578 0.09427 1.00000
  H2 H 0.80152 0.80140 0.69864 1.00000
  H3 H 0.00003 0.99997 0.50000 1.00000
  H4 H 0.09422 0.09412 0.90573 1.00000
  H5 H 0.59520 0.59508 0.40492 1.00000
  H6 H 0.40492 0.40480 0.59508 1.00000
  H7 H 0.19860 0.19848 0.30136 1.00000
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