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Sr3Br2

Alexandria ALEX

Alex-ID: agm005411032 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Br2
Alex-ID
agm005411032
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.29
ų
Cell a
12.9040
Å
Cell b
12.9040
Å
Cell c
12.9040
Å
α angle
18.72
°
β angle
18.72
°
γ angle
18.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Br2
Sr
3.00 · 60.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-1.1045
eV/atom
Corrected total energy
-13.9369
eV
Raw total energy
-13.9369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.9064
Total magnetisation
0.6669
μB

Additional Information

Prototype ID

A2B3_506_spg166

Decomposition

SrBr2 Sr

Computed at

2023-03-17 10:59:26.638048

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: agm005411032).

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 agm005411032
data_agm005411032
_cell_length_a     12.90398
_cell_length_b     12.90398
_cell_length_c     12.90398
_cell_angle_alpha  18.71568
_cell_angle_beta   18.71568
_cell_angle_gamma  18.71568
_cell_volume       193.29018
_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
  Sr2 Sr 0.78864 0.78864 0.78864 1.00000
  Sr3 Sr 0.21136 0.21136 0.21136 1.00000
  Br1 Br 0.39092 0.39092 0.39092 1.00000
  Br2 Br 0.60908 0.60908 0.60908 1.00000
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