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KBaNa5

Alexandria ALEX

Alex-ID: agm005777098 · Space group: P4/mmm (#123)

Basic Information

Formula
KBaNa5
Alex-ID
agm005777098
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
363.38
ų
Cell a
6.8720
Å
Cell b
6.8720
Å
Cell c
7.6947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaNa5
K
1.00 · 14.3%
Ba
1.00 · 14.3%
Na
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.1459
eV/atom
Corrected total energy
-8.5986
eV
Raw total energy
-8.5986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

BaNa Na KNa2

Computed at

2023-07-14 13:31:22.941225

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: agm005777098).

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 agm005777098
data_agm005777098
_cell_length_a     6.87198
_cell_length_b     6.87197
_cell_length_c     7.69474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.37679
_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 0.00000 0.50000 1.00000
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.00000 0.50000 0.74515 1.00000
  Na2 Na 0.00000 0.50000 0.25485 1.00000
  Na3 Na 0.50000 0.00000 0.74515 1.00000
  Na4 Na 0.50000 0.00000 0.25485 1.00000
  Na5 Na 0.50000 0.50000 0.50000 1.00000
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