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KRb2Br9

Alexandria ALEX

Alex-ID: agm102081007 · Space group: P3 (#143)

Basic Information

Formula
KRb2Br9
Alex-ID
agm102081007
Elements
3
Sites
12
Space group
P3 (#143)
Crystal system
trigonal
Volume
494.86
ų
Cell a
6.6949
Å
Cell b
9.2413
Å
Cell c
9.2410
Å
α angle
120.06
°
β angle
90.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2Br9
K
1.00 · 8.3%
Rb
2.00 · 16.7%
Br
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9179
eV/atom
Corrected total energy
-29.1081
eV
Raw total energy
-29.1081
eV

Electronic Structure

Indirect band gap
1.8957
eV
Direct band gap
1.9277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

KRb2Br9

Computed at

2025-05-23 17:24:32

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: agm102081007).

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 agm102081007
data_agm102081007
_cell_length_a     6.69493
_cell_length_b     9.24130
_cell_length_c     9.24104
_cell_angle_alpha  120.05744
_cell_angle_beta   90.02060
_cell_angle_gamma  90.01383
_cell_volume       494.85669
_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 0.83293 0.00018 0.00034 1.00000
  Rb1 Rb 0.36700 0.33330 0.66621 1.00000
  Rb2 Rb 0.91026 0.66733 0.33336 1.00000
  Br1 Br 0.61261 0.33979 0.01217 1.00000
  Br2 Br 0.02802 0.63719 0.94742 1.00000
  Br3 Br 0.02812 0.31143 0.36265 1.00000
  Br4 Br 0.61471 0.67181 0.65996 1.00000
  Br5 Br 0.32028 0.81318 0.13953 1.00000
  Br6 Br 0.32236 0.85943 0.67398 1.00000
  Br7 Br 0.32041 0.32697 0.18649 1.00000
  Br8 Br 0.03042 0.05191 0.69075 1.00000
  Br9 Br 0.61290 0.98750 0.32714 1.00000
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