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LiHBr

Alexandria ALEX

Alex-ID: agm005608146 · Space group: Cmce (#64)

Basic Information

Formula
LiHBr
Alex-ID
agm005608146
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
267.74
ų
Cell a
6.3050
Å
Cell b
6.3618
Å
Cell c
7.3985
Å
α angle
90.00
°
β angle
64.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHBr
Li
4.00 · 33.3%
H
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-1.0492
eV/atom
Corrected total energy
-39.8964
eV
Raw total energy
-39.8964
eV

Electronic Structure

Indirect band gap
5.6342
eV
Direct band gap
5.8950
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5516_spg12

Decomposition

LiHBr

Computed at

2023-06-17 15:18:45.709754

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: agm005608146).

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 agm005608146
data_agm005608146
_cell_length_a     6.30498
_cell_length_b     6.36181
_cell_length_c     7.39847
_cell_angle_alpha  89.99997
_cell_angle_beta   64.44998
_cell_angle_gamma  90.00002
_cell_volume       267.74014
_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 0.50023 0.24974 0.49987 1.00000
  Li2 Li 0.00023 0.25026 0.49987 1.00000
  Li3 Li 0.99977 0.74974 0.50013 1.00000
  Li4 Li 0.49977 0.75026 0.50013 1.00000
  H1 H 0.05950 0.01183 0.99783 1.00000
  H2 H 0.55950 0.48817 0.99783 1.00000
  H3 H 0.94050 0.98817 0.00217 1.00000
  H4 H 0.44050 0.51183 0.00217 1.00000
  Br1 Br 0.34190 0.99984 0.31797 1.00000
  Br2 Br 0.65810 0.00016 0.68203 1.00000
  Br3 Br 0.84190 0.50016 0.31798 1.00000
  Br4 Br 0.15810 0.49984 0.68203 1.00000
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