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Cs4K2Na5

Alexandria ALEX

Alex-ID: agm005663629 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Cs4K2Na5
Alex-ID
agm005663629
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,464.13
ų
Cell a
4.8196
Å
Cell b
11.7659
Å
Cell c
25.8193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4K2Na5
Cs
8.00 · 36.4%
K
4.00 · 18.2%
Na
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
0.0316
eV/atom
Corrected total energy
-23.7551
eV
Raw total energy
-23.7551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

KNa2 Cs Na

Computed at

2023-06-22 10:33:01.487696

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: agm005663629).

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 agm005663629
data_agm005663629
_cell_length_a     4.81961
_cell_length_b     11.76585
_cell_length_c     25.81926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1464.12814
_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 0.50000 0.27996 0.94023 1.00000
  Cs2 Cs 0.50000 0.72004 0.05977 1.00000
  Cs3 Cs 0.50000 0.22004 0.44023 1.00000
  Cs4 Cs 0.50000 0.77996 0.55977 1.00000
  Cs5 Cs 0.50000 0.39522 0.63839 1.00000
  Cs6 Cs 0.50000 0.60478 0.36161 1.00000
  Cs7 Cs 0.50000 0.10478 0.13839 1.00000
  Cs8 Cs 0.50000 0.89522 0.86161 1.00000
  K1 K 0.50000 0.02506 0.69653 1.00000
  K2 K 0.50000 0.97494 0.30347 1.00000
  K3 K 0.50000 0.47494 0.19653 1.00000
  K4 K 0.50000 0.52506 0.80347 1.00000
  Na1 Na 0.00000 0.09788 0.56803 1.00000
  Na2 Na 0.00000 0.90212 0.43197 1.00000
  Na3 Na 0.00000 0.40212 0.06803 1.00000
  Na4 Na 0.00000 0.59788 0.93197 1.00000
  Na5 Na 0.00000 0.23024 0.78871 1.00000
  Na6 Na 0.00000 0.76976 0.21129 1.00000
  Na7 Na 0.00000 0.26976 0.28871 1.00000
  Na8 Na 0.00000 0.73024 0.71129 1.00000
  Na9 Na 0.00000 0.00000 0.00000 1.00000
  Na10 Na 0.00000 0.50000 0.50000 1.00000
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