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LiPaBr4Cl

Alexandria ALEX

Alex-ID: agm018672575 · Space group: C2/m (#12)

Basic Information

Formula
LiPaBr4Cl
Alex-ID
agm018672575
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
575.73
ų
Cell a
7.6692
Å
Cell b
7.6692
Å
Cell c
11.7112
Å
α angle
66.40
°
β angle
113.60
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPaBr4Cl
Li
2.00 · 14.3%
Pa
2.00 · 14.3%
Br
8.00 · 57.1%
Cl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.6159
eV/atom
Corrected total energy
-61.3382
eV
Raw total energy
-61.3382
eV

Electronic Structure

Indirect band gap
0.1672
eV
Direct band gap
0.1694
eV
DOS at Fermi level
7.7220
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

ABCD4_521_spg12

Decomposition

PaBr4 LiCl

Computed at

2025-03-01 07:56:22

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: agm018672575).

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 agm018672575
data_agm018672575
_cell_length_a     7.66917
_cell_length_b     7.66917
_cell_length_c     11.71122
_cell_angle_alpha  66.40024
_cell_angle_beta   113.59976
_cell_angle_gamma  103.94424
_cell_volume       575.73190
_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 0.68101 0.31899 0.82549 1.00000
  Li2 Li 0.31899 0.68101 0.17451 1.00000
  Pa1 Pa 0.04159 0.95841 0.70121 1.00000
  Pa2 Pa 0.95841 0.04159 0.29879 1.00000
  Br1 Br 0.27754 0.72246 0.93640 1.00000
  Br2 Br 0.72246 0.27754 0.06360 1.00000
  Br3 Br 0.26103 0.32666 0.30909 1.00000
  Br4 Br 0.11611 0.88389 0.19219 1.00000
  Br5 Br 0.32666 0.26103 0.69091 1.00000
  Br6 Br 0.67334 0.73897 0.30909 1.00000
  Br7 Br 0.88389 0.11611 0.80781 1.00000
  Br8 Br 0.73897 0.67334 0.69091 1.00000
  Cl1 Cl 0.83629 0.16371 0.44373 1.00000
  Cl2 Cl 0.16371 0.83629 0.55627 1.00000
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