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Li3Be2H7

Alexandria ALEX

Alex-ID: agm097764993 · Space group: P1 (#1)

Basic Information

Formula
Li3Be2H7
Alex-ID
agm097764993
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.49
ų
Cell a
5.1087
Å
Cell b
4.5136
Å
Cell c
7.4028
Å
α angle
45.02
°
β angle
61.58
°
γ angle
63.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Be2H7
Li
3.00 · 25.0%
Be
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-0.1775
eV/atom
Corrected total energy
-38.0021
eV
Raw total energy
-38.0021
eV

Electronic Structure

Indirect band gap
2.0366
eV
Direct band gap
2.1734
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_675_spg1

Decomposition

Li2BeH4 BeH2

Computed at

2025-04-29 18:03:58

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: agm097764993).

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 agm097764993
data_agm097764993
_cell_length_a     5.10866
_cell_length_b     4.51364
_cell_length_c     7.40279
_cell_angle_alpha  45.01903
_cell_angle_beta   61.57641
_cell_angle_gamma  63.43001
_cell_volume       104.48794
_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 0.82138 0.90536 0.38394 1.00000
  Li2 Li 0.21179 0.10948 0.90939 1.00000
  Li3 Li 0.42465 0.60064 0.33795 1.00000
  Be1 Be 0.69520 0.67345 0.83619 1.00000
  Be2 Be 0.34887 0.29555 0.19886 1.00000
  H1 H 0.11374 0.55788 0.27231 1.00000
  H2 H 0.92211 0.48737 0.71856 1.00000
  H3 H 0.54404 0.06907 0.64236 1.00000
  H4 H 0.43568 0.89044 0.43079 1.00000
  H5 H 0.21023 0.19021 0.12396 1.00000
  H6 H 0.92422 0.92389 0.74317 1.00000
  H7 H 0.84809 0.79665 0.90251 1.00000
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