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LiBeH3

Alexandria ALEX

Alex-ID: agm078916152 · Space group: C2/m (#12)

Basic Information

Formula
LiBeH3
Alex-ID
agm078916152
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.82
ų
Cell a
4.8227
Å
Cell b
4.8227
Å
Cell c
8.0352
Å
α angle
75.03
°
β angle
104.97
°
γ angle
79.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBeH3
Li
4.00 · 20.0%
Be
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.1882
eV/atom
Corrected total energy
-65.2015
eV
Raw total energy
-65.2015
eV

Electronic Structure

Indirect band gap
2.1432
eV
Direct band gap
2.5779
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2083_spg74

Decomposition

Li2BeH4 BeH2

Computed at

2025-05-26 21:03:53

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: agm078916152).

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 agm078916152
data_agm078916152
_cell_length_a     4.82272
_cell_length_b     4.82272
_cell_length_c     8.03518
_cell_angle_alpha  75.03390
_cell_angle_beta   104.96610
_cell_angle_gamma  79.18429
_cell_volume       167.82164
_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 0.00015 0.49988 0.25014 1.00000
  Li2 Li 0.99985 0.50012 0.74986 1.00000
  Li3 Li 0.49988 0.00015 0.24986 1.00000
  Li4 Li 0.50012 0.99985 0.75014 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Be3 Be 0.00007 0.00007 0.25000 1.00000
  Be4 Be 0.99993 0.99993 0.75000 1.00000
  H1 H 0.05296 0.24503 0.09774 1.00000
  H2 H 0.94704 0.75497 0.90226 1.00000
  H3 H 0.24503 0.05296 0.40226 1.00000
  H4 H 0.75497 0.94704 0.59774 1.00000
  H5 H 0.76883 0.23119 0.80533 1.00000
  H6 H 0.23117 0.76881 0.19467 1.00000
  H7 H 0.23119 0.76883 0.69467 1.00000
  H8 H 0.76881 0.23117 0.30533 1.00000
  H9 H 0.05280 0.24506 0.59771 1.00000
  H10 H 0.94720 0.75494 0.40229 1.00000
  H11 H 0.24506 0.05280 0.90229 1.00000
  H12 H 0.75494 0.94720 0.09771 1.00000
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