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SrBr3

Alexandria ALEX

Alex-ID: agm002201531 · Space group: Immm (#71)

Basic Information

Formula
SrBr3
Alex-ID
agm002201531
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.86
ų
Cell a
9.4057
Å
Cell b
9.4058
Å
Cell c
5.5931
Å
α angle
107.29
°
β angle
107.29
°
γ angle
126.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBr3
Sr
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-1.4475
eV/atom
Corrected total energy
-24.9962
eV
Raw total energy
-24.9962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.6053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_498_spg71

Decomposition

SrBr2 Br

Computed at

2018-07-01 08:55:28

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: agm002201531).

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 agm002201531
data_agm002201531
_cell_length_a     9.40568
_cell_length_b     9.40579
_cell_length_c     5.59310
_cell_angle_alpha  107.29428
_cell_angle_beta   107.29411
_cell_angle_gamma  126.97930
_cell_volume       294.85787
_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 0.83977 0.16024 0.00001 1.00000
  Sr2 Sr 0.16023 0.83976 0.99999 1.00000
  Br1 Br 0.92156 0.57520 0.24831 1.00000
  Br2 Br 0.57523 0.92159 0.24834 1.00000
  Br3 Br 0.74583 0.74584 0.74581 1.00000
  Br4 Br 0.25417 0.25416 0.25419 1.00000
  Br5 Br 0.42477 0.07841 0.75166 1.00000
  Br6 Br 0.07844 0.42480 0.75169 1.00000
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