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Cs2K17Na2

Alexandria ALEX

Alex-ID: agm007880554 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2K17Na2
Alex-ID
agm007880554
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,567.33
ų
Cell a
11.4173
Å
Cell b
11.4173
Å
Cell c
12.8624
Å
α angle
75.99
°
β angle
75.99
°
γ angle
93.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K17Na2
Cs
2.00 · 9.5%
K
17.00 · 81.0%
Na
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
0.0454
eV/atom
Corrected total energy
-22.1343
eV
Raw total energy
-22.1343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C17_11_spg12

Decomposition

KNa2 CsK2 K

Computed at

2024-05-10 06:48:47.683391

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: agm007880554).

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 agm007880554
data_agm007880554
_cell_length_a     11.41734
_cell_length_b     11.41734
_cell_length_c     12.86243
_cell_angle_alpha  75.98568
_cell_angle_beta   75.98568
_cell_angle_gamma  93.00631
_cell_volume       1567.33357
_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 0.67643 0.67643 0.60109 1.00000
  Cs2 Cs 0.32357 0.32357 0.39891 1.00000
  K1 K 0.82724 0.82724 0.87947 1.00000
  K2 K 0.17276 0.17276 0.12053 1.00000
  K3 K 0.37010 0.62990 0.00000 1.00000
  K4 K 0.76192 0.03300 0.20015 1.00000
  K5 K 0.96700 0.23808 0.79985 1.00000
  K6 K 0.23808 0.96700 0.79985 1.00000
  K7 K 0.03300 0.76192 0.20015 1.00000
  K8 K 0.62990 0.37010 0.00000 1.00000
  K9 K 0.82872 0.32988 0.33526 1.00000
  K10 K 0.35976 0.35976 0.77082 1.00000
  K11 K 0.32988 0.82872 0.33526 1.00000
  K12 K 0.17128 0.67012 0.66474 1.00000
  K13 K 0.64024 0.64024 0.22918 1.00000
  K14 K 0.67012 0.17128 0.66474 1.00000
  K15 K 0.00000 0.00000 0.50000 1.00000
  K16 K 0.00000 0.50000 0.00000 1.00000
  K17 K 0.50000 0.00000 0.00000 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
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