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K2RbSrBr5

Alexandria ALEX

Alex-ID: agm005173190 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
K2RbSrBr5
Alex-ID
agm005173190
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
385.40
ų
Cell a
5.8084
Å
Cell b
8.1778
Å
Cell c
9.5387
Å
α angle
115.38
°
β angle
107.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbSrBr5
K
2.00 · 22.2%
Rb
1.00 · 11.1%
Sr
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-1.8150
eV/atom
Corrected total energy
-29.5606
eV
Raw total energy
-29.5606
eV

Electronic Structure

Indirect band gap
3.6327
eV
Direct band gap
3.6800
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

K6SrBr8 K2SrBr4 Rb2SrBr4

Computed at

2023-01-07 23:08:07.557126

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: agm005173190).

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 agm005173190
data_agm005173190
_cell_length_a     5.80841
_cell_length_b     8.17783
_cell_length_c     9.53869
_cell_angle_alpha  115.38297
_cell_angle_beta   107.72604
_cell_angle_gamma  90.00000
_cell_volume       385.40471
_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
  K1 K 0.20706 0.20706 0.41412 1.00000
  K2 K 0.79294 0.79294 0.58588 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.63626 0.88415 0.27252 1.00000
  Br2 Br 0.36374 0.11585 0.72748 1.00000
  Br3 Br 0.36374 0.61164 0.72748 1.00000
  Br4 Br 0.63626 0.38836 0.27252 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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