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Li2BeVH6

Alexandria ALEX

Alex-ID: agm078763444 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Li2BeVH6
Alex-ID
agm078763444
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
73.68
ų
Cell a
4.7059
Å
Cell b
4.7059
Å
Cell c
4.7059
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2BeVH6
Li
2.00 · 20.0%
Be
1.00 · 10.0%
V
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
-0.1784
eV/atom
Corrected total energy
-37.8947
eV
Raw total energy
-37.8947
eV

Electronic Structure

Indirect band gap
0.8754
eV
Direct band gap
1.1455
eV
DOS at Fermi level
-0.0687
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_289_spg1

Decomposition

VH2 Li2BeH4

Computed at

2025-05-27 02:28:26

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: agm078763444).

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 agm078763444
data_agm078763444
_cell_length_a     4.70587
_cell_length_b     4.70587
_cell_length_c     4.70587
_cell_angle_alpha  59.99335
_cell_angle_beta   59.99335
_cell_angle_gamma  59.99335
_cell_volume       73.67817
_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 0.24644 0.24644 0.24644 1.00000
  Li2 Li 0.75356 0.75356 0.75356 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  H1 H 0.85098 0.23026 0.67860 1.00000
  H2 H 0.14902 0.76974 0.32140 1.00000
  H3 H 0.23026 0.67860 0.85098 1.00000
  H4 H 0.76974 0.32140 0.14902 1.00000
  H5 H 0.67860 0.85098 0.23026 1.00000
  H6 H 0.32140 0.14902 0.76974 1.00000
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