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LiCaBrCl2

Alexandria ALEX

Alex-ID: agm004998624 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCaBrCl2
Alex-ID
agm004998624
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.16
ų
Cell a
4.3646
Å
Cell b
7.7661
Å
Cell c
10.6636
Å
α angle
130.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaBrCl2
Li
2.00 · 20.0%
Ca
2.00 · 20.0%
Br
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-2.2620
eV/atom
Corrected total energy
-38.8134
eV
Raw total energy
-38.8134
eV

Electronic Structure

Indirect band gap
5.0615
eV
Direct band gap
5.1696
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1710_spg11

Decomposition

CaBr2 LiCl CaCl2

Computed at

2022-07-04 11:58:37.141748

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: agm004998624).

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 agm004998624
data_agm004998624
_cell_length_a     4.36462
_cell_length_b     7.76606
_cell_length_c     10.66360
_cell_angle_alpha  130.18029
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.15593
_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 0.25000 0.68735 0.54945 1.00000
  Li2 Li 0.75000 0.31265 0.45055 1.00000
  Ca1 Ca 0.25000 0.65797 0.92457 1.00000
  Ca2 Ca 0.75000 0.34203 0.07543 1.00000
  Br1 Br 0.25000 0.00231 0.86174 1.00000
  Br2 Br 0.75000 0.99769 0.13826 1.00000
  Cl1 Cl 0.75000 0.60661 0.42767 1.00000
  Cl2 Cl 0.25000 0.39339 0.57233 1.00000
  Cl3 Cl 0.75000 0.37946 0.82988 1.00000
  Cl4 Cl 0.25000 0.62054 0.17012 1.00000
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