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Sr5Br

Alexandria ALEX

Alex-ID: agm005482610 · Space group: Cm (#8)

Basic Information

Formula
Sr5Br
Alex-ID
agm005482610
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
296.20
ų
Cell a
7.4012
Å
Cell b
7.4012
Å
Cell c
10.5622
Å
α angle
73.39
°
β angle
73.39
°
γ angle
32.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Br
Sr
5.00 · 83.3%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-12.6726
eV
Raw total energy
-12.6726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_274_spg8

Decomposition

SrBr2 Sr

Computed at

2023-03-19 06:20:21.632017

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: agm005482610).

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 agm005482610
data_agm005482610
_cell_length_a     7.40123
_cell_length_b     7.40123
_cell_length_c     10.56224
_cell_angle_alpha  73.38903
_cell_angle_beta   73.38903
_cell_angle_gamma  32.42980
_cell_volume       296.20395
_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 0.26773 0.26773 0.38500 1.00000
  Sr2 Sr 0.66150 0.66150 0.74868 1.00000
  Sr3 Sr 0.58193 0.58193 0.19905 1.00000
  Sr4 Sr 0.96149 0.96149 0.56726 1.00000
  Sr5 Sr 0.34132 0.34132 0.95075 1.00000
  Br1 Br 0.01936 0.01936 0.98260 1.00000
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