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Cs2(K2Na)3

Alexandria ALEX

Alex-ID: agm005598534 · Space group: P-62m (#189)

Basic Information

Formula
Cs2(K2Na)3
Alex-ID
agm005598534
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
790.21
ų
Cell a
7.5446
Å
Cell b
10.9973
Å
Cell c
10.9973
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(K2Na)3
Cs
2.00 · 18.2%
K
6.00 · 54.5%
Na
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
0.0657
eV/atom
Corrected total energy
-11.5600
eV
Raw total energy
-11.5600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_189_spg189

Decomposition

KNa2 CsK2 K

Computed at

2023-06-12 16:52:11.252683

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: agm005598534).

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 agm005598534
data_agm005598534
_cell_length_a     7.54465
_cell_length_b     10.99734
_cell_length_c     10.99734
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       790.21357
_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
  Cs1 Cs 0.00000 0.33333 0.66667 1.00000
  Cs2 Cs 0.00000 0.66667 0.33333 1.00000
  K1 K 0.50000 0.56948 0.00000 1.00000
  K2 K 0.50000 0.43052 0.43052 1.00000
  K3 K 0.00000 0.21893 1.00000 1.00000
  K4 K 0.00000 0.00000 0.21893 1.00000
  K5 K 0.50000 0.00000 0.56948 1.00000
  K6 K 0.00000 0.78107 0.78107 1.00000
  Na1 Na 0.50000 0.18914 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.18914 1.00000
  Na3 Na 0.50000 0.81086 0.81086 1.00000
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