Navigation

HEAS Data Platform · Materials Science Database

LiPb3Br7

Alexandria ALEX

Alex-ID: agm005961845 · Space group: C2/m (#12)

Basic Information

Formula
LiPb3Br7
Alex-ID
agm005961845
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.57
ų
Cell a
8.9472
Å
Cell b
7.2974
Å
Cell c
7.2974
Å
α angle
92.98
°
β angle
113.67
°
γ angle
113.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPb3Br7
Li
1.00 · 9.1%
Pb
3.00 · 27.3%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-0.9399
eV/atom
Corrected total energy
-35.0877
eV
Raw total energy
-35.0877
eV

Electronic Structure

Indirect band gap
2.5468
eV
Direct band gap
2.5468
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_120_spg12

Decomposition

PbBr2 LiBr

Computed at

2023-08-12 02:16:19.617431

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: agm005961845).

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 agm005961845
data_agm005961845
_cell_length_a     8.94720
_cell_length_b     7.29738
_cell_length_c     7.29738
_cell_angle_alpha  92.97780
_cell_angle_beta   113.66681
_cell_angle_gamma  113.66680
_cell_volume       386.57060
_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 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 1.00000 0.77720 0.22280 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
  Pb3 Pb 0.00000 0.22280 0.77720 1.00000
  Br1 Br 0.32693 0.19012 0.19012 1.00000
  Br2 Br 0.25142 0.11690 0.64252 1.00000
  Br3 Br 0.74858 0.35748 0.88310 1.00000
  Br4 Br 0.25142 0.64252 0.11690 1.00000
  Br5 Br 0.00000 0.50000 0.50000 1.00000
  Br6 Br 0.74858 0.88310 0.35748 1.00000
  Br7 Br 0.67307 0.80988 0.80988 1.00000
Get direct link