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Sr2Br

Alexandria ALEX

Alex-ID: agm005482616 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sr2Br
Alex-ID
agm005482616
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
245.73
ų
Cell a
16.4117
Å
Cell b
16.4117
Å
Cell c
16.4117
Å
α angle
166.36
°
β angle
166.36
°
γ angle
19.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Br
Sr
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3181
eV/atom
Formation energy
-0.7444
eV/atom
Corrected total energy
-14.5702
eV
Raw total energy
-14.5702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
5.0174
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

SrBr2 Sr

Computed at

2023-03-22 16:21:01.211785

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: agm005482616).

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 agm005482616
data_agm005482616
_cell_length_a     16.41171
_cell_length_b     16.41171
_cell_length_c     16.41171
_cell_angle_alpha  166.36200
_cell_angle_beta   166.36200
_cell_angle_gamma  19.33313
_cell_volume       245.72850
_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 0.57176 0.57176 0.00000 1.00000
  Sr2 Sr 0.17824 0.67824 0.50000 1.00000
  Sr3 Sr 0.42824 0.42824 0.00000 1.00000
  Sr4 Sr 0.32176 0.82176 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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