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K9RbNa2

Alexandria ALEX

Alex-ID: agm033708013 · Space group: I4/mmm (#139)

Basic Information

Formula
K9RbNa2
Alex-ID
agm033708013
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
806.88
ų
Cell a
18.4621
Å
Cell b
18.4621
Å
Cell c
18.4621
Å
α angle
159.01
°
β angle
159.01
°
γ angle
29.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9RbNa2
K
9.00 · 75.0%
Rb
1.00 · 8.3%
Na
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-13.3451
eV
Raw total energy
-13.3451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.4228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_407_spg139

Decomposition

K Rb KNa2

Computed at

2025-02-28 00:23:59

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: agm033708013).

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 agm033708013
data_agm033708013
_cell_length_a     18.46210
_cell_length_b     18.46210
_cell_length_c     18.46210
_cell_angle_alpha  159.01112
_cell_angle_beta   159.01112
_cell_angle_gamma  29.85363
_cell_volume       806.87530
_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 0.31607 0.31607 0.00000 1.00000
  K2 K 0.68393 0.68393 1.00000 1.00000
  K3 K 0.90567 0.40567 0.50000 1.00000
  K4 K 0.81611 0.81611 0.00000 1.00000
  K5 K 0.59433 0.09433 0.50000 1.00000
  K6 K 0.09433 0.59433 0.50000 1.00000
  K7 K 0.18389 0.18389 1.00000 1.00000
  K8 K 0.40567 0.90567 0.50000 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
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