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K3RbBr4

Alexandria ALEX

Alex-ID: agm006010013 · Space group: Cmmm (#65)

Basic Information

Formula
K3RbBr4
Alex-ID
agm006010013
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
310.02
ų
Cell a
4.7835
Å
Cell b
8.2905
Å
Cell c
8.2905
Å
α angle
70.55
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3RbBr4
K
3.00 · 37.5%
Br
4.00 · 50.0%
Rb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.7450
eV/atom
Corrected total energy
-24.9259
eV
Raw total energy
-24.9259
eV

Electronic Structure

Indirect band gap
4.3008
eV
Direct band gap
4.3008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

RbBr KBr

Computed at

2023-10-20 00:56:10

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: agm006010013).

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 agm006010013
data_agm006010013
_cell_length_a     4.78349
_cell_length_b     8.29048
_cell_length_c     8.29048
_cell_angle_alpha  70.55449
_cell_angle_beta   89.98826
_cell_angle_gamma  89.98826
_cell_volume       310.02473
_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 0.49996 0.00013 0.49996 1.00000
  K2 K 0.99995 0.00010 0.99999 1.00000
  K3 K 0.99996 0.50010 0.49999 1.00000
  Br1 Br 0.99996 0.75836 0.74173 1.00000
  Br2 Br 0.50005 0.75397 0.25385 1.00000
  Br3 Br 0.99996 0.24190 0.25818 1.00000
  Br4 Br 0.49986 0.24624 0.74612 1.00000
  Rb1 Rb 0.49996 0.50013 0.99995 1.00000
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