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Sr4Br3

Alexandria ALEX

Alex-ID: agm005486379 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Br3
Alex-ID
agm005486379
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
270.75
ų
Cell a
16.0905
Å
Cell b
16.0905
Å
Cell c
16.0905
Å
α angle
165.23
°
β angle
165.23
°
γ angle
20.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Br3
Sr
4.00 · 57.1%
Br
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-1.2011
eV/atom
Corrected total energy
-20.1843
eV
Raw total energy
-20.1843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

SrBr2 Sr

Computed at

2023-03-19 09:24:33.827084

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: agm005486379).

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 agm005486379
data_agm005486379
_cell_length_a     16.09049
_cell_length_b     16.09049
_cell_length_c     16.09049
_cell_angle_alpha  165.22926
_cell_angle_beta   165.22926
_cell_angle_gamma  20.94766
_cell_volume       270.74705
_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 0.83071 0.83071 0.00000 1.00000
  Sr2 Sr 0.16929 0.16929 0.00000 1.00000
  Sr3 Sr 0.57074 0.57074 0.00000 1.00000
  Sr4 Sr 0.42926 0.42926 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.71062 0.71062 0.00000 1.00000
  Br3 Br 0.28938 0.28938 0.00000 1.00000
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