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K12Rb5P2

Alexandria ALEX

Alex-ID: agm005683385 · Space group: C2/m (#12)

Basic Information

Formula
K12Rb5P2
Alex-ID
agm005683385
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,385.89
ų
Cell a
10.3418
Å
Cell b
12.6550
Å
Cell c
12.2055
Å
α angle
74.91
°
β angle
115.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Rb5P2
K
12.00 · 63.2%
Rb
5.00 · 26.3%
P
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.0178
eV/atom
Corrected total energy
-29.2219
eV
Raw total energy
-29.2219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_525_spg12

Decomposition

K5P4 K Rb

Computed at

2023-06-27 18:09:14.764179

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: agm005683385).

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 agm005683385
data_agm005683385
_cell_length_a     10.34178
_cell_length_b     12.65502
_cell_length_c     12.20551
_cell_angle_alpha  74.90636
_cell_angle_beta   115.06539
_cell_angle_gamma  90.00000
_cell_volume       1385.88957
_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 0.98945 0.14912 0.97890 1.00000
  K2 K 0.38831 0.98381 0.28575 1.00000
  K3 K 0.89744 0.98381 0.28575 1.00000
  K4 K 0.39048 0.62282 0.29840 1.00000
  K5 K 0.90791 0.62282 0.29840 1.00000
  K6 K 0.51306 0.84747 0.02612 1.00000
  K7 K 0.48694 0.15253 0.97388 1.00000
  K8 K 0.60952 0.37718 0.70160 1.00000
  K9 K 0.09209 0.37718 0.70160 1.00000
  K10 K 0.61169 0.01619 0.71425 1.00000
  K11 K 0.10256 0.01619 0.71425 1.00000
  K12 K 0.01055 0.85088 0.02110 1.00000
  Rb1 Rb 0.79570 0.72819 0.59140 1.00000
  Rb2 Rb 0.67483 0.30166 0.34966 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.32517 0.69834 0.65034 1.00000
  Rb5 Rb 0.20430 0.27181 0.40860 1.00000
  P1 P 0.74936 0.00000 0.00000 1.00000
  P2 P 0.25064 1.00000 1.00000 1.00000
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