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K5(RbSb)3

Alexandria ALEX

Alex-ID: agm005686875 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
K5(RbSb)3
Alex-ID
agm005686875
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
729.43
ų
Cell a
7.1129
Å
Cell b
10.8818
Å
Cell c
10.8818
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(RbSb)3
K
5.00 · 45.5%
Rb
3.00 · 27.3%
Sb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.2781
eV/atom
Corrected total energy
-23.8398
eV
Raw total energy
-23.8398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6864
Total magnetisation
0.9402
μB

Additional Information

Prototype ID

A3B3C5_1_spg189

Decomposition

Rb5Sb4 KRb2Sb K3Sb

Computed at

2023-06-22 22:53:19.387527

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: agm005686875).

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 agm005686875
data_agm005686875
_cell_length_a     7.11293
_cell_length_b     10.88180
_cell_length_c     10.88180
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       729.42580
_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 0.50000 0.66667 0.33333 1.00000
  K2 K 0.50000 0.33333 0.66667 1.00000
  K3 K 0.50000 0.27507 1.00000 1.00000
  K4 K 0.50000 0.72493 0.72493 1.00000
  K5 K 0.50000 0.00000 0.27507 1.00000
  Rb1 Rb 0.00000 0.63777 0.00000 1.00000
  Rb2 Rb 1.00000 0.00000 0.63777 1.00000
  Rb3 Rb 0.00000 0.36223 0.36223 1.00000
  Sb1 Sb 0.50000 0.63472 1.00000 1.00000
  Sb2 Sb 0.50000 0.36528 0.36528 1.00000
  Sb3 Sb 0.50000 0.00000 0.63472 1.00000
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