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SrBr2

Alexandria ALEX

Alex-ID: agm076729905 · Space group: P2_1/m (#11)

Basic Information

Formula
SrBr2
Alex-ID
agm076729905
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
214.36
ų
Cell a
5.9158
Å
Cell b
4.8199
Å
Cell c
7.9021
Å
α angle
90.00
°
β angle
107.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBr2
Sr
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.1220
eV/atom
Corrected total energy
-22.8028
eV
Raw total energy
-22.8028
eV

Electronic Structure

Indirect band gap
4.3157
eV
Direct band gap
4.3857
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_310_spg63

Decomposition

SrBr2

Computed at

2025-01-14 08:09:29

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: agm076729905).

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 agm076729905
data_agm076729905
_cell_length_a     5.91584
_cell_length_b     4.81990
_cell_length_c     7.90213
_cell_angle_alpha  90.00000
_cell_angle_beta   107.94408
_cell_angle_gamma  90.00000
_cell_volume       214.35953
_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 0.33265 0.75000 0.22426 1.00000
  Sr2 Sr 0.66735 0.25000 0.77574 1.00000
  Br1 Br 0.23509 0.25000 0.94296 1.00000
  Br2 Br 0.76491 0.75000 0.05704 1.00000
  Br3 Br 0.76676 0.75000 0.56638 1.00000
  Br4 Br 0.23324 0.25000 0.43362 1.00000
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