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K12Ba4Na

Alexandria ALEX

Alex-ID: agm099400217 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
K12Ba4Na
Alex-ID
agm099400217
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
1,171.36
ų
Cell a
12.9859
Å
Cell b
12.9859
Å
Cell c
6.9462
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Ba4Na
K
12.00 · 70.6%
Ba
4.00 · 23.5%
Na
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.1296
eV/atom
Corrected total energy
-20.0329
eV
Raw total energy
-20.0329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

BaNa K Ba

Computed at

2025-04-17 09:13:56

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: agm099400217).

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 agm099400217
data_agm099400217
_cell_length_a     12.98586
_cell_length_b     12.98586
_cell_length_c     6.94621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1171.35871
_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 0.71553 0.50000 1.00000
  K2 K 0.50000 0.73998 0.50000 1.00000
  K3 K 0.00000 0.28447 0.50000 1.00000
  K4 K 0.50000 0.26002 0.50000 1.00000
  K5 K 0.71553 0.00000 0.50000 1.00000
  K6 K 0.28447 0.00000 0.50000 1.00000
  K7 K 0.73998 0.50000 0.50000 1.00000
  K8 K 0.26002 0.50000 0.50000 1.00000
  K9 K 0.00000 0.00000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.00000 1.00000
  K11 K 0.00000 0.50000 0.00000 1.00000
  K12 K 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.75949 0.75949 0.00000 1.00000
  Ba2 Ba 0.24051 0.75949 0.00000 1.00000
  Ba3 Ba 0.75949 0.24051 0.00000 1.00000
  Ba4 Ba 0.24051 0.24051 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
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