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Rb2SrFeBr6

Alexandria ALEX

Alex-ID: agm004480583 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2SrFeBr6
Alex-ID
agm004480583
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
355.97
ų
Cell a
7.9557
Å
Cell b
7.9557
Å
Cell c
7.9547
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SrFeBr6
Sr
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%
Fe
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-1.4111
eV/atom
Corrected total energy
-36.2360
eV
Raw total energy
-36.2360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2942
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbSrBr3 Rb2SrBr4 RbFeBr4 Fe

Computed at

2023-03-28 12:11:24.248129

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: agm004480583).

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 agm004480583
data_agm004480583
_cell_length_a     7.95569
_cell_length_b     7.95569
_cell_length_c     7.95473
_cell_angle_alpha  59.99602
_cell_angle_beta   59.99602
_cell_angle_gamma  90.00000
_cell_volume       355.97075
_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 0.00000 1.00000
  Br1 Br 0.26635 0.26635 0.46730 1.00000
  Br2 Br 0.73365 0.73365 0.53270 1.00000
  Br3 Br 0.26629 0.26629 0.00000 1.00000
  Br4 Br 0.73371 0.73371 0.00000 1.00000
  Br5 Br 0.73371 0.26629 0.00000 1.00000
  Br6 Br 0.26629 0.73371 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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