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K2RbCaBr5

Alexandria ALEX

Alex-ID: agm005178068 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
K2RbCaBr5
Alex-ID
agm005178068
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
356.20
ų
Cell a
5.5547
Å
Cell b
8.0179
Å
Cell c
9.3675
Å
α angle
115.34
°
β angle
107.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbCaBr5
K
2.00 · 22.2%
Rb
1.00 · 11.1%
Ca
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-1.8204
eV/atom
Corrected total energy
-29.9218
eV
Raw total energy
-29.9218
eV

Electronic Structure

Indirect band gap
3.7970
eV
Direct band gap
3.8454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

K6CaBr8 Rb4CaBr6 RbCaBr3

Computed at

2023-01-07 23:08:28.764666

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: agm005178068).

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 agm005178068
data_agm005178068
_cell_length_a     5.55470
_cell_length_b     8.01785
_cell_length_c     9.36754
_cell_angle_alpha  115.33812
_cell_angle_beta   107.24669
_cell_angle_gamma  90.00000
_cell_volume       356.19863
_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 0.20690 0.20690 0.41379 1.00000
  K2 K 0.79310 0.79310 0.58621 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.63167 0.88287 0.26334 1.00000
  Br2 Br 0.36833 0.11713 0.73666 1.00000
  Br3 Br 0.36833 0.61953 0.73666 1.00000
  Br4 Br 0.63167 0.38047 0.26334 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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