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Sr(InBr2)2

Alexandria ALEX

Alex-ID: agm013813611 · Space group: C2/m (#12)

Basic Information

Formula
Sr(InBr2)2
Alex-ID
agm013813611
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.22
ų
Cell a
4.5252
Å
Cell b
7.8245
Å
Cell c
8.8933
Å
α angle
71.46
°
β angle
75.41
°
γ angle
73.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(InBr2)2
Sr
1.00 · 14.3%
In
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.2565
eV/atom
Corrected total energy
-22.7160
eV
Raw total energy
-22.7160
eV

Electronic Structure

Indirect band gap
2.8050
eV
Direct band gap
2.8986
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_414_spg12

Decomposition

InBr SrBr2

Computed at

2025-04-30 02:22:00

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: agm013813611).

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 agm013813611
data_agm013813611
_cell_length_a     4.52517
_cell_length_b     7.82451
_cell_length_c     8.89335
_cell_angle_alpha  71.45759
_cell_angle_beta   75.40876
_cell_angle_gamma  73.11506
_cell_volume       281.21935
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.37872 0.52741 0.70908 1.00000
  In2 In 0.62128 0.47259 0.29092 1.00000
  Br1 Br 0.04026 0.25434 0.66135 1.00000
  Br2 Br 0.95974 0.74566 0.33865 1.00000
  Br3 Br 0.34105 0.25211 0.06498 1.00000
  Br4 Br 0.65895 0.74789 0.93502 1.00000
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