Navigation

HEAS Data Platform · Materials Science Database

SrLiBrCl2

Alexandria ALEX

Alex-ID: agm005010344 · Space group: P2_1/m (#11)

Basic Information

Formula
SrLiBrCl2
Alex-ID
agm005010344
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
296.73
ų
Cell a
4.8867
Å
Cell b
8.0333
Å
Cell c
9.6540
Å
α angle
128.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiBrCl2
Sr
2.00 · 20.0%
Li
2.00 · 20.0%
Br
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-2.3163
eV/atom
Corrected total energy
-38.7309
eV
Raw total energy
-38.7309
eV

Electronic Structure

Indirect band gap
5.0148
eV
Direct band gap
5.1881
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1652_spg11

Decomposition

SrBr2 LiCl SrCl2

Computed at

2022-07-04 12:02:47.820402

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: agm005010344).

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 agm005010344
data_agm005010344
_cell_length_a     4.88667
_cell_length_b     8.03326
_cell_length_c     9.65400
_cell_angle_alpha  128.46651
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.72818
_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
  Sr1 Sr 0.25000 0.68884 0.93804 1.00000
  Sr2 Sr 0.75000 0.31116 0.06196 1.00000
  Li1 Li 0.25000 0.65815 0.49799 1.00000
  Li2 Li 0.75000 0.34185 0.50201 1.00000
  Br1 Br 0.25000 0.99863 0.83847 1.00000
  Br2 Br 0.75000 0.00137 0.16153 1.00000
  Cl1 Cl 0.75000 0.60715 0.45026 1.00000
  Cl2 Cl 0.25000 0.39285 0.54974 1.00000
  Cl3 Cl 0.75000 0.41713 0.81949 1.00000
  Cl4 Cl 0.25000 0.58287 0.18051 1.00000
Get direct link