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SrLi2Br4

Alexandria ALEX

Alex-ID: agm096728905 · Space group: Cm (#8)

Basic Information

Formula
SrLi2Br4
Alex-ID
agm096728905
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.96
ų
Cell a
4.5207
Å
Cell b
7.0910
Å
Cell c
7.8740
Å
α angle
80.18
°
β angle
106.64
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2Br4
Sr
1.00 · 14.3%
Li
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-1.7670
eV/atom
Corrected total energy
-24.5779
eV
Raw total energy
-24.5779
eV

Electronic Structure

Indirect band gap
4.4893
eV
Direct band gap
4.4893
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_168_spg1

Decomposition

LiBr SrBr2

Computed at

2025-04-10 21:11:33

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: agm096728905).

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 agm096728905
data_agm096728905
_cell_length_a     4.52074
_cell_length_b     7.09101
_cell_length_c     7.87396
_cell_angle_alpha  80.17796
_cell_angle_beta   106.64194
_cell_angle_gamma  89.95333
_cell_volume       237.96488
_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 0.07824 0.50853 0.94343 1.00000
  Li1 Li 0.67542 0.03521 0.13625 1.00000
  Li2 Li 0.40410 0.01573 0.59219 1.00000
  Br1 Br 0.51366 0.26518 0.81293 1.00000
  Br2 Br 0.23217 0.15036 0.25032 1.00000
  Br3 Br 0.92590 0.84381 0.63614 1.00000
  Br4 Br 0.67051 0.68120 0.12874 1.00000
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