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Li3H2Br

Alexandria ALEX

Alex-ID: agm071150100 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Li3H2Br
Alex-ID
agm071150100
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
512.56
ų
Cell a
8.0029
Å
Cell b
8.0029
Å
Cell c
8.0029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3H2Br
Li
12.00 · 50.0%
H
8.00 · 33.3%
Br
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-0.6868
eV/atom
Corrected total energy
-72.0584
eV
Raw total energy
-72.0584
eV

Electronic Structure

Indirect band gap
4.5889
eV
Direct band gap
4.7739
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5998_spg212

Decomposition

LiH LiBr

Computed at

2024-08-06 20:10:14.362875

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: agm071150100).

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 agm071150100
data_agm071150100
_cell_length_a     8.00293
_cell_length_b     8.00293
_cell_length_c     8.00293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.56231
_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 0.62500 0.15641 0.09359 1.00000
  Li2 Li 0.87500 0.84359 0.59359 1.00000
  Li3 Li 0.37500 0.65641 0.40641 1.00000
  Li4 Li 0.12500 0.34359 0.90641 1.00000
  Li5 Li 0.09359 0.62500 0.15641 1.00000
  Li6 Li 0.59359 0.87500 0.84359 1.00000
  Li7 Li 0.40641 0.37500 0.65641 1.00000
  Li8 Li 0.90641 0.12500 0.34359 1.00000
  Li9 Li 0.15641 0.09359 0.62500 1.00000
  Li10 Li 0.84359 0.59359 0.87500 1.00000
  Li11 Li 0.65641 0.40641 0.37500 1.00000
  Li12 Li 0.34359 0.90641 0.12500 1.00000
  H1 H 0.79042 0.79042 0.79042 1.00000
  H2 H 0.70958 0.20958 0.29042 1.00000
  H3 H 0.20958 0.29042 0.70958 1.00000
  H4 H 0.29042 0.70958 0.20958 1.00000
  H5 H 0.04042 0.54042 0.95958 1.00000
  H6 H 0.45958 0.45958 0.45958 1.00000
  H7 H 0.54042 0.95958 0.04042 1.00000
  H8 H 0.95958 0.04042 0.54042 1.00000
  Br1 Br 0.12500 0.12500 0.12500 1.00000
  Br2 Br 0.37500 0.87500 0.62500 1.00000
  Br3 Br 0.87500 0.62500 0.37500 1.00000
  Br4 Br 0.62500 0.37500 0.87500 1.00000
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