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SrBr

Alexandria ALEX

Alex-ID: agm005509682 · Space group: P-3m1 (#164)

Basic Information

Formula
SrBr
Alex-ID
agm005509682
Elements
2
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
562.94
ų
Cell a
4.4775
Å
Cell b
4.4775
Å
Cell c
32.4243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBr
Sr
6.00 · 50.0%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-1.4549
eV/atom
Corrected total energy
-37.6335
eV
Raw total energy
-37.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1130
eV
DOS at Fermi level
3.7881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1529_spg164

Decomposition

SrBr2 Sr

Computed at

2023-03-24 09:59:47

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: agm005509682).

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 agm005509682
data_agm005509682
_cell_length_a     4.47745
_cell_length_b     4.47745
_cell_length_c     32.42431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       562.94165
_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 0.06284 1.00000
  Sr2 Sr 0.00000 0.00000 0.93716 1.00000
  Sr3 Sr 0.33333 0.66667 0.44660 1.00000
  Sr4 Sr 0.33333 0.66667 0.23183 1.00000
  Sr5 Sr 0.66667 0.33333 0.76817 1.00000
  Sr6 Sr 0.66667 0.33333 0.55340 1.00000
  Br1 Br 0.00000 0.00000 0.28138 1.00000
  Br2 Br 0.00000 0.00000 0.71862 1.00000
  Br3 Br 0.33333 0.66667 0.60532 1.00000
  Br4 Br 0.33333 0.66667 0.82014 1.00000
  Br5 Br 0.66667 0.33333 0.17986 1.00000
  Br6 Br 0.66667 0.33333 0.39468 1.00000
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