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K8RbNa4

Alexandria ALEX

Alex-ID: agm003671641 · Space group: I4/mmm (#139)

Basic Information

Formula
K8RbNa4
Alex-ID
agm003671641
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
811.90
ų
Cell a
7.8332
Å
Cell b
10.9082
Å
Cell c
10.9082
Å
α angle
82.59
°
β angle
68.96
°
γ angle
68.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8RbNa4
K
8.00 · 61.5%
Rb
1.00 · 7.7%
Na
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-14.7556
eV
Raw total energy
-14.7556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

K Rb KNa2

Computed at

2022-04-20 22:32:27.714387

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: agm003671641).

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 agm003671641
data_agm003671641
_cell_length_a     7.83317
_cell_length_b     10.90819
_cell_length_c     10.90819
_cell_angle_alpha  82.59300
_cell_angle_beta   68.95814
_cell_angle_gamma  68.95814
_cell_volume       811.90003
_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 0.00000 0.34413 0.65587 1.00000
  K2 K 0.00000 0.65587 0.34413 1.00000
  K3 K 0.34413 0.65587 0.65587 1.00000
  K4 K 0.65587 0.34413 0.34413 1.00000
  K5 K 0.50000 0.78669 0.21331 1.00000
  K6 K 0.50000 0.21331 0.78669 1.00000
  K7 K 0.28669 0.21331 0.21331 1.00000
  K8 K 0.71331 0.78669 0.78669 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
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