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LiBeFeH6

Alexandria ALEX

Alex-ID: agm006998968 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiBeFeH6
Alex-ID
agm006998968
Elements
4
Sites
18
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
118.88
ų
Cell a
4.0574
Å
Cell b
4.0574
Å
Cell c
8.3381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBeFeH6
Li
2.00 · 11.1%
Be
2.00 · 11.1%
Fe
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.1408
eV/atom
Corrected total energy
-69.6161
eV
Raw total energy
-69.6161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8948
Total magnetisation
1.5976
μB

Additional Information

Prototype ID

ABCD6_685_spg2

Decomposition

LiH9 Be3FeH8 Li4FeH6 FeH

Computed at

2025-02-27 07:58:00

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: agm006998968).

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 agm006998968
data_agm006998968
_cell_length_a     4.05742
_cell_length_b     4.05742
_cell_length_c     8.33814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       118.87777
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.33333 0.66667 0.25000 1.00000
  Be2 Be 0.66667 0.33333 0.75000 1.00000
  Fe1 Fe 0.66667 0.33333 0.25000 1.00000
  Fe2 Fe 0.33333 0.66667 0.75000 1.00000
  H1 H 0.50541 0.49459 0.12249 1.00000
  H2 H 0.98917 0.49459 0.12249 1.00000
  H3 H 0.49459 0.98917 0.62249 1.00000
  H4 H 0.01083 0.50541 0.87751 1.00000
  H5 H 0.50541 0.49459 0.37751 1.00000
  H6 H 0.98917 0.49459 0.37751 1.00000
  H7 H 0.49459 0.98917 0.87751 1.00000
  H8 H 0.50541 0.01083 0.37751 1.00000
  H9 H 0.01083 0.50541 0.62249 1.00000
  H10 H 0.50541 0.01083 0.12249 1.00000
  H11 H 0.49459 0.50541 0.62249 1.00000
  H12 H 0.49459 0.50541 0.87751 1.00000
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