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KRb2ZnBr5

Alexandria ALEX

Alex-ID: agm005175828 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
KRb2ZnBr5
Alex-ID
agm005175828
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
663.27
ų
Cell a
9.4104
Å
Cell b
9.4104
Å
Cell c
10.0188
Å
α angle
118.01
°
β angle
118.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2ZnBr5
K
2.00 · 11.1%
Rb
4.00 · 22.2%
Zn
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.4661
eV/atom
Corrected total energy
-51.7503
eV
Raw total energy
-51.7503
eV

Electronic Structure

Indirect band gap
3.4172
eV
Direct band gap
3.4826
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1814
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Rb2ZnBr4 KBr

Computed at

2023-01-09 10:29:53.751474

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: agm005175828).

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 agm005175828
data_agm005175828
_cell_length_a     9.41037
_cell_length_b     9.41037
_cell_length_c     10.01882
_cell_angle_alpha  118.01057
_cell_angle_beta   118.01057
_cell_angle_gamma  90.00000
_cell_volume       663.27188
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Rb1 Rb 0.16089 0.33911 0.00000 1.00000
  Rb2 Rb 0.66089 0.16089 0.00000 1.00000
  Rb3 Rb 0.33911 0.83911 0.00000 1.00000
  Rb4 Rb 0.83911 0.66089 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.00696 0.50696 0.30542 1.00000
  Br2 Br 0.70154 0.20154 0.69458 1.00000
  Br3 Br 0.99304 0.49304 0.69458 1.00000
  Br4 Br 0.20154 0.99304 0.69458 1.00000
  Br5 Br 0.49304 0.70154 0.69458 1.00000
  Br6 Br 0.79846 0.00696 0.30542 1.00000
  Br7 Br 0.50696 0.29846 0.30542 1.00000
  Br8 Br 0.29846 0.79846 0.30542 1.00000
  Br9 Br 0.50000 0.50000 0.00000 1.00000
  Br10 Br 0.00000 0.00000 0.00000 1.00000
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