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Li3BeH6

Alexandria ALEX

Alex-ID: agm078552837 · Space group: P1 (#1)

Basic Information

Formula
Li3BeH6
Alex-ID
agm078552837
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.80
ų
Cell a
4.6289
Å
Cell b
6.9334
Å
Cell c
5.4984
Å
α angle
79.47
°
β angle
86.67
°
γ angle
75.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3BeH6
Li
6.00 · 30.0%
Be
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.3361
eV/atom
Corrected total energy
-64.5339
eV
Raw total energy
-64.5338
eV

Electronic Structure

Indirect band gap
3.5788
eV
Direct band gap
3.5788
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_3093_spg1

Decomposition

LiH9 Li2BeH4 LiH

Computed at

2025-05-27 02:51:04

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: agm078552837).

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 agm078552837
data_agm078552837
_cell_length_a     4.62888
_cell_length_b     6.93338
_cell_length_c     5.49841
_cell_angle_alpha  79.47034
_cell_angle_beta   86.67320
_cell_angle_gamma  75.30188
_cell_volume       167.80311
_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 0.85935 0.97137 0.77843 1.00000
  Li2 Li 0.31116 0.14444 0.02689 1.00000
  Li3 Li 0.19158 0.40360 0.47393 1.00000
  Li4 Li 0.64306 0.58233 0.71815 1.00000
  Li5 Li 0.75054 0.27718 0.24770 1.00000
  Li6 Li 0.76264 0.77579 0.24914 1.00000
  Be1 Be 0.12036 0.51745 0.93009 1.00000
  Be2 Be 0.38345 0.03160 0.56834 1.00000
  H1 H 0.33921 0.43996 0.12278 1.00000
  H2 H 0.88841 0.69476 0.94737 1.00000
  H3 H 0.96689 0.36294 0.91649 1.00000
  H4 H 0.24118 0.73485 0.21604 1.00000
  H5 H 0.61447 0.85552 0.54661 1.00000
  H6 H 0.16169 0.11099 0.37811 1.00000
  H7 H 0.21782 0.81354 0.30042 1.00000
  H8 H 0.53681 0.18598 0.58201 1.00000
  H9 H 0.24230 0.98993 0.80244 1.00000
  H10 H 0.71336 0.04937 0.08381 1.00000
  H11 H 0.79030 0.50275 0.41325 1.00000
  H12 H 0.26542 0.55565 0.69800 1.00000
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