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K2BaNa

Alexandria ALEX

Alex-ID: agm005652535 · Space group: Pmmn (#59)

Basic Information

Formula
K2BaNa
Alex-ID
agm005652535
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
493.40
ų
Cell a
4.6761
Å
Cell b
7.0696
Å
Cell c
15.6358
Å
α angle
90.00
°
β angle
107.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaNa
K
4.00 · 50.0%
Ba
2.00 · 25.0%
Na
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-10.5457
eV
Raw total energy
-10.5457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_353_spg51

Decomposition

BaNa K

Computed at

2023-07-12 08:35:33.495863

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: agm005652535).

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 agm005652535
data_agm005652535
_cell_length_a     4.67613
_cell_length_b     7.06957
_cell_length_c     15.63583
_cell_angle_alpha  90.00000
_cell_angle_beta   107.33926
_cell_angle_gamma  90.00000
_cell_volume       493.40372
_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 0.48768 0.25000 0.23387 1.00000
  K2 K 0.51232 0.75000 0.76613 1.00000
  K3 K 0.69576 0.25000 0.94485 1.00000
  K4 K 0.30424 0.75000 0.05515 1.00000
  Ba1 Ba 0.23754 0.25000 0.48715 1.00000
  Ba2 Ba 0.76246 0.75000 0.51285 1.00000
  Na1 Na 0.95293 0.25000 0.70387 1.00000
  Na2 Na 0.04707 0.75000 0.29613 1.00000
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