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LiCaBr3

Alexandria ALEX

Alex-ID: agm005723079 · Space group: C2/m (#12)

Basic Information

Formula
LiCaBr3
Alex-ID
agm005723079
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.96
ų
Cell a
7.0794
Å
Cell b
7.3094
Å
Cell c
6.9950
Å
α angle
80.56
°
β angle
70.20
°
γ angle
61.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaBr3
Li
2.00 · 20.0%
Ca
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.8078
eV/atom
Corrected total energy
-35.9468
eV
Raw total energy
-35.9468
eV

Electronic Structure

Indirect band gap
4.7098
eV
Direct band gap
4.7098
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3967_spg12

Decomposition

CaBr2 LiBr

Computed at

2023-07-04 13:34:55.740196

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: agm005723079).

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 agm005723079
data_agm005723079
_cell_length_a     7.07935
_cell_length_b     7.30942
_cell_length_c     6.99505
_cell_angle_alpha  80.55724
_cell_angle_beta   70.19691
_cell_angle_gamma  61.03586
_cell_volume       297.96341
_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 0.33476 0.33049 0.50000 1.00000
  Li2 Li 0.66524 0.66951 0.50000 1.00000
  Ca1 Ca 0.15843 0.68313 0.00000 1.00000
  Ca2 Ca 0.84157 0.31687 1.00000 1.00000
  Br1 Br 0.73981 1.00000 0.25358 1.00000
  Br2 Br 0.26019 0.00000 0.74642 1.00000
  Br3 Br 0.05619 0.37198 0.26120 1.00000
  Br4 Br 0.57184 0.37198 0.73880 1.00000
  Br5 Br 0.94381 0.62802 0.73880 1.00000
  Br6 Br 0.42816 0.62802 0.26120 1.00000
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