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LiH2BrO

Alexandria ALEX

Alex-ID: agm073604396 · Space group: P3_1 (#144)

Alexandria Database API

Basic Information

Formula
LiH2BrO
Alex-ID
agm073604396
Elements
4
Sites
15
Space group
P3_1 (#144)
Crystal system
trigonal
Volume
266.38
ų
Cell a
5.6990
Å
Cell b
5.6983
Å
Cell c
9.4760
Å
α angle
90.01
°
β angle
90.05
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH2BrO
Li
3.00 · 20.0%
H
6.00 · 40.0%
Br
3.00 · 20.0%
O
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.4443
eV/atom
Corrected total energy
-66.7378
eV
Raw total energy
-64.6309
eV

Electronic Structure

Indirect band gap
4.3271
eV
Direct band gap
4.3271
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_2464_spg144

Decomposition

LiH2BrO

Computed at

2025-01-30 21:38:52

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: agm073604396).

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 agm073604396
data_agm073604396
_cell_length_a     5.69896
_cell_length_b     5.69828
_cell_length_c     9.47602
_cell_angle_alpha  90.00888
_cell_angle_beta   90.04960
_cell_angle_gamma  59.95662
_cell_volume       266.38283
_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 0.00558 0.33009 0.99948 1.00000
  Li2 Li 0.99823 0.33901 0.33276 1.00000
  Li3 Li 0.99634 0.33071 0.66617 1.00000
  H1 H 0.93710 0.72361 0.50681 1.00000
  H2 H 0.95326 0.99234 0.82901 1.00000
  H3 H 0.39076 0.00580 0.17330 1.00000
  H4 H 0.67211 0.27086 0.84010 1.00000
  H5 H 0.65894 0.72074 0.49529 1.00000
  H6 H 0.38773 0.28707 0.16208 1.00000
  Br1 Br 0.19320 0.93251 0.49702 1.00000
  Br2 Br 0.20692 0.52640 0.83036 1.00000
  Br3 Br 0.59971 0.54073 0.16365 1.00000
  O1 O 0.85908 0.60205 0.50127 1.00000
  O2 O 0.87183 0.19249 0.83468 1.00000
  O3 O 0.26920 0.20559 0.16802 1.00000
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