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KRb2CaBr5

Alexandria ALEX

Alex-ID: agm005173191 · Space group: Immm (#71)

Basic Information

Formula
KRb2CaBr5
Alex-ID
agm005173191
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.77
ų
Cell a
5.5609
Å
Cell b
8.0428
Å
Cell c
9.6435
Å
α angle
114.65
°
β angle
106.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2CaBr5
K
1.00 · 11.1%
Rb
2.00 · 22.2%
Ca
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-1.8072
eV/atom
Corrected total energy
-29.6682
eV
Raw total energy
-29.6682
eV

Electronic Structure

Indirect band gap
3.6834
eV
Direct band gap
3.7134
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

K6CaBr8 Rb4CaBr6 RbCaBr3

Computed at

2023-01-09 09:55:10.365876

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: agm005173191).

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 agm005173191
data_agm005173191
_cell_length_a     5.56093
_cell_length_b     8.04279
_cell_length_c     9.64347
_cell_angle_alpha  114.64578
_cell_angle_beta   106.75779
_cell_angle_gamma  90.00000
_cell_volume       371.76965
_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 0.00000 0.50000 0.00000 1.00000
  Rb1 Rb 0.20646 0.20646 0.41291 1.00000
  Rb2 Rb 0.79354 0.79354 0.58709 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.62571 0.87409 0.25142 1.00000
  Br2 Br 0.37429 0.12591 0.74858 1.00000
  Br3 Br 0.37429 0.62267 0.74858 1.00000
  Br4 Br 0.62571 0.37733 0.25142 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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