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K2RbMoBr6

Alexandria ALEX

Alex-ID: agm004936652 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2RbMoBr6
Alex-ID
agm004936652
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
729.70
ų
Cell a
7.8100
Å
Cell b
8.2434
Å
Cell c
11.3401
Å
α angle
90.00
°
β angle
91.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbMoBr6
K
4.00 · 20.0%
Rb
2.00 · 10.0%
Mo
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-1.2512
eV/atom
Corrected total energy
-73.1046
eV
Raw total energy
-73.1046
eV

Electronic Structure

Indirect band gap
1.6427
eV
Direct band gap
1.6427
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Rb2MoBr6 KMo3Br7 KBr

Computed at

2022-07-23 20:27:05.090806

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: agm004936652).

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 agm004936652
data_agm004936652
_cell_length_a     7.80996
_cell_length_b     8.24341
_cell_length_c     11.34011
_cell_angle_alpha  90.00000
_cell_angle_beta   91.85989
_cell_angle_gamma  90.00000
_cell_volume       729.70012
_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 0.03059 0.91334 0.24163 1.00000
  K2 K 0.53059 0.58666 0.74163 1.00000
  K3 K 0.96941 0.08666 0.75837 1.00000
  K4 K 0.46941 0.41334 0.25837 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.27375 0.66410 0.06685 1.00000
  Br2 Br 0.77375 0.83590 0.56685 1.00000
  Br3 Br 0.72625 0.33590 0.93315 1.00000
  Br4 Br 0.22625 0.16410 0.43315 1.00000
  Br5 Br 0.35030 0.72791 0.43182 1.00000
  Br6 Br 0.85030 0.77209 0.93182 1.00000
  Br7 Br 0.64970 0.27209 0.56818 1.00000
  Br8 Br 0.14970 0.22791 0.06818 1.00000
  Br9 Br 0.87301 0.53862 0.21027 1.00000
  Br10 Br 0.37301 0.96138 0.71027 1.00000
  Br11 Br 0.12699 0.46138 0.78973 1.00000
  Br12 Br 0.62699 0.03862 0.28973 1.00000
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