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LiBeHO

Alexandria ALEX

Alex-ID: agm005191295 · Space group: R-3m (#166)

Basic Information

Formula
LiBeHO
Alex-ID
agm005191295
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
57.05
ų
Cell a
2.7116
Å
Cell b
2.7116
Å
Cell c
9.0941
Å
α angle
81.43
°
β angle
81.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBeHO
Li
2.00 · 25.0%
Be
2.00 · 25.0%
H
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-1.7348
eV/atom
Corrected total energy
-41.5547
eV
Raw total energy
-40.1501
eV

Electronic Structure

Indirect band gap
5.6275
eV
Direct band gap
5.6400
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_20_spg166

Decomposition

LiH BeO

Computed at

2022-07-10 12:35:37.896664

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: agm005191295).

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 agm005191295
data_agm005191295
_cell_length_a     2.71163
_cell_length_b     2.71163
_cell_length_c     9.09412
_cell_angle_alpha  81.42598
_cell_angle_beta   81.42598
_cell_angle_gamma  60.00000
_cell_volume       57.04522
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.74054 0.74054 0.77838 1.00000
  Be2 Be 0.25946 0.25946 0.22162 1.00000
  H1 H 0.20478 0.20478 0.38565 1.00000
  H2 H 0.79522 0.79522 0.61435 1.00000
  O1 O 0.61420 0.61420 0.15741 1.00000
  O2 O 0.38580 0.38580 0.84259 1.00000
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