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CsRb3Br4

Alexandria ALEX

Alex-ID: agm046436616 · Space group: I4/mmm (#139)

Basic Information

Formula
CsRb3Br4
Alex-ID
agm046436616
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
357.33
ų
Cell a
8.6915
Å
Cell b
8.6915
Å
Cell c
8.6915
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb3Br4
Cs
1.00 · 12.5%
Rb
3.00 · 37.5%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.7525
eV/atom
Corrected total energy
-24.4705
eV
Raw total energy
-24.4705
eV

Electronic Structure

Indirect band gap
4.2196
eV
Direct band gap
4.2196
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB3C4_6_spg217

Decomposition

RbBr CsBr

Computed at

2025-01-22 06:59:28

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: agm046436616).

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 agm046436616
data_agm046436616
_cell_length_a     8.69151
_cell_length_b     8.69151
_cell_length_c     8.69151
_cell_angle_alpha  131.81615
_cell_angle_beta   131.81615
_cell_angle_gamma  70.51955
_cell_volume       357.33375
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Rb3 Rb 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  Br3 Br 0.25661 0.25661 0.00000 1.00000
  Br4 Br 0.74339 0.74339 0.00000 1.00000
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