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LiPaGaBr6

Alexandria ALEX

Alex-ID: agm005084751 · Space group: P-31c (#163)

Basic Information

Formula
LiPaGaBr6
Alex-ID
agm005084751
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
616.25
ų
Cell a
7.1748
Å
Cell b
7.1748
Å
Cell c
13.8233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPaGaBr6
Li
2.00 · 11.1%
Pa
2.00 · 11.1%
Ga
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.2783
eV/atom
Corrected total energy
-71.9678
eV
Raw total energy
-71.9678
eV

Electronic Structure

Indirect band gap
0.4247
eV
Direct band gap
0.4247
eV
DOS at Fermi level
1.5896
Total magnetisation
2.0124
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

LiPaBr6 Ga

Computed at

2022-08-09 01:48:13.700529

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: agm005084751).

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 agm005084751
data_agm005084751
_cell_length_a     7.17477
_cell_length_b     7.17477
_cell_length_c     13.82327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       616.25116
_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 0.33333 0.66667 0.25000 1.00000
  Li2 Li 0.66667 0.33333 0.75000 1.00000
  Pa1 Pa 0.66667 0.33333 0.25000 1.00000
  Pa2 Pa 0.33333 0.66667 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.64097 0.64320 0.13428 1.00000
  Br2 Br 0.00223 0.35902 0.13428 1.00000
  Br3 Br 0.35903 0.00223 0.63428 1.00000
  Br4 Br 0.99777 0.64098 0.86572 1.00000
  Br5 Br 0.35680 0.35902 0.36572 1.00000
  Br6 Br 0.00223 0.64320 0.36572 1.00000
  Br7 Br 0.64320 0.00223 0.86572 1.00000
  Br8 Br 0.64097 0.99777 0.36572 1.00000
  Br9 Br 0.99777 0.35680 0.63428 1.00000
  Br10 Br 0.35680 0.99777 0.13428 1.00000
  Br11 Br 0.64320 0.64098 0.63428 1.00000
  Br12 Br 0.35903 0.35680 0.86572 1.00000
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