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Sr5Li2Br12

Alexandria ALEX

Alex-ID: agm005653358 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Li2Br12
Alex-ID
agm005653358
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
690.45
ų
Cell a
8.5017
Å
Cell b
9.1091
Å
Cell c
10.9649
Å
α angle
110.36
°
β angle
90.00
°
γ angle
117.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Li2Br12
Sr
5.00 · 26.3%
Li
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-1.9404
eV/atom
Corrected total energy
-69.2174
eV
Raw total energy
-69.2174
eV

Electronic Structure

Indirect band gap
4.1000
eV
Direct band gap
4.1000
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2155
μB

Additional Information

Prototype ID

A2B5C12_132_spg12

Decomposition

LiBr SrBr2

Computed at

2023-06-25 22:52:05.221108

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: agm005653358).

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 agm005653358
data_agm005653358
_cell_length_a     8.50174
_cell_length_b     9.10914
_cell_length_c     10.96492
_cell_angle_alpha  110.36460
_cell_angle_beta   90.00000
_cell_angle_gamma  117.81770
_cell_volume       690.45286
_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 0.29921 0.59843 0.63049 1.00000
  Sr2 Sr 0.27510 0.55019 0.04421 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.72490 0.44981 0.95579 1.00000
  Sr5 Sr 0.70079 0.40157 0.36951 1.00000
  Li1 Li 0.69195 1.00000 1.00000 1.00000
  Li2 Li 0.30805 0.00000 0.00000 1.00000
  Br1 Br 0.90431 0.80862 0.19312 1.00000
  Br2 Br 0.08566 0.65388 0.87203 1.00000
  Br3 Br 0.56822 0.65388 0.87203 1.00000
  Br4 Br 0.10298 0.71905 0.48469 1.00000
  Br5 Br 0.61607 0.71905 0.48469 1.00000
  Br6 Br 0.51393 0.02786 0.82354 1.00000
  Br7 Br 0.48607 0.97214 0.17646 1.00000
  Br8 Br 0.89702 0.28095 0.51531 1.00000
  Br9 Br 0.38393 0.28095 0.51531 1.00000
  Br10 Br 0.91434 0.34612 0.12797 1.00000
  Br11 Br 0.43178 0.34612 0.12797 1.00000
  Br12 Br 0.09569 0.19138 0.80688 1.00000
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