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Sr4Br3

Alexandria ALEX

Alex-ID: agm005488010 · Space group: P6/mmm (#191)

Basic Information

Formula
Sr4Br3
Alex-ID
agm005488010
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
262.51
ų
Cell a
6.9396
Å
Cell b
6.9396
Å
Cell c
6.2942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.5500
eV/atom
Formation energy
-0.8160
eV/atom
Corrected total energy
-17.4890
eV
Raw total energy
-17.4890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2615
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

SrBr2 Sr

Computed at

2023-03-17 22:32:35.115766

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: agm005488010).

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 agm005488010
data_agm005488010
_cell_length_a     6.93961
_cell_length_b     6.93961
_cell_length_c     6.29418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.50621
_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 0.24134 1.00000
  Sr2 Sr 0.00000 0.00000 0.75866 1.00000
  Sr3 Sr 0.66667 0.33333 0.50000 1.00000
  Sr4 Sr 0.33333 0.66667 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
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