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Li4BeH6

Alexandria ALEX

Alex-ID: agm078569162 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Li4BeH6
Alex-ID
agm078569162
Elements
3
Sites
22
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
198.32
ų
Cell a
7.1703
Å
Cell b
7.1703
Å
Cell c
5.1104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4BeH6
Li
8.00 · 36.4%
Be
2.00 · 9.1%
H
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-0.2515
eV/atom
Corrected total energy
-67.1733
eV
Raw total energy
-67.1733
eV

Electronic Structure

Indirect band gap
1.8938
eV
Direct band gap
2.5024
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_1231_spg36

Decomposition

Li2BeH4 LiH

Computed at

2025-05-27 02:46:23

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: agm078569162).

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 agm078569162
data_agm078569162
_cell_length_a     7.17029
_cell_length_b     7.17029
_cell_length_c     5.11037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.99119
_cell_volume       198.31888
_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 0.66859 0.84142 0.58218 1.00000
  Li2 Li 0.33141 0.15858 0.08218 1.00000
  Li3 Li 0.15858 0.33141 0.58218 1.00000
  Li4 Li 0.84142 0.66859 0.08218 1.00000
  Li5 Li 0.29375 0.70625 0.14492 1.00000
  Li6 Li 0.70625 0.29375 0.64492 1.00000
  Li7 Li 0.22794 0.77206 0.65821 1.00000
  Li8 Li 0.77206 0.22794 0.15821 1.00000
  Be1 Be 0.54019 0.45981 0.41349 1.00000
  Be2 Be 0.45981 0.54019 0.91349 1.00000
  H1 H 0.79954 0.72382 0.42675 1.00000
  H2 H 0.20046 0.27618 0.92675 1.00000
  H3 H 0.27618 0.20046 0.42675 1.00000
  H4 H 0.72382 0.79954 0.92675 1.00000
  H5 H 0.54501 0.97440 0.42093 1.00000
  H6 H 0.45499 0.02560 0.92093 1.00000
  H7 H 0.02560 0.45499 0.42093 1.00000
  H8 H 0.97440 0.54501 0.92093 1.00000
  H9 H 0.44685 0.55315 0.23204 1.00000
  H10 H 0.55315 0.44685 0.73204 1.00000
  H11 H 0.36689 0.63311 0.76132 1.00000
  H12 H 0.63311 0.36689 0.26132 1.00000
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