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K4RbNa3

Alexandria ALEX

Alex-ID: agm005990899 · Space group: P4/mmm (#123)

Basic Information

Formula
K4RbNa3
Alex-ID
agm005990899
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
956.75
ų
Cell a
6.2904
Å
Cell b
12.0675
Å
Cell c
12.6038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4RbNa3
Na
6.00 · 37.5%
K
8.00 · 50.0%
Rb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-18.2261
eV
Raw total energy
-18.2261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

K Rb KNa2

Computed at

2023-09-30 16:14:18.874822

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: agm005990899).

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 agm005990899
data_agm005990899
_cell_length_a     6.29039
_cell_length_b     12.06749
_cell_length_c     12.60385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       956.74835
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.50087 0.00000 0.75000 1.00000
  Na4 Na 0.49913 0.00000 0.25000 1.00000
  Na5 Na 0.49875 0.50000 0.75000 1.00000
  Na6 Na 0.50125 0.50000 0.25000 1.00000
  K1 K 0.50000 0.77633 0.00000 1.00000
  K2 K 0.50000 0.77633 0.50000 1.00000
  K3 K 0.50000 0.22367 0.00000 1.00000
  K4 K 0.50000 0.22367 0.50000 1.00000
  K5 K 0.99994 0.77637 0.75000 1.00000
  K6 K 0.00006 0.77637 0.25000 1.00000
  K7 K 0.00006 0.22363 0.25000 1.00000
  K8 K 0.99994 0.22363 0.75000 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
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