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K3Ba2Na7

Alexandria ALEX

Alex-ID: agm101742976 · Space group: R-3m (#166)

Basic Information

Formula
K3Ba2Na7
Alex-ID
agm101742976
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
616.69
ų
Cell a
12.3613
Å
Cell b
12.3613
Å
Cell c
12.3613
Å
α angle
37.13
°
β angle
37.13
°
γ angle
37.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ba2Na7
K
3.00 · 25.0%
Ba
2.00 · 16.7%
Na
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
0.0678
eV/atom
Corrected total energy
-15.5714
eV
Raw total energy
-15.5714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7406
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

BaNa K KNa2

Computed at

2025-05-17 04:12:59

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: agm101742976).

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 agm101742976
data_agm101742976
_cell_length_a     12.36134
_cell_length_b     12.36134
_cell_length_c     12.36134
_cell_angle_alpha  37.12611
_cell_angle_beta   37.12611
_cell_angle_gamma  37.12611
_cell_volume       616.69150
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.37070 0.37070 0.37070 1.00000
  K3 K 0.62930 0.62930 0.62930 1.00000
  Ba1 Ba 0.16296 0.16296 0.16296 1.00000
  Ba2 Ba 0.83704 0.83704 0.83704 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.89543 0.89543 0.42405 1.00000
  Na3 Na 0.42405 0.89543 0.89543 1.00000
  Na4 Na 0.89543 0.42405 0.89543 1.00000
  Na5 Na 0.10457 0.10457 0.57595 1.00000
  Na6 Na 0.10457 0.57595 0.10457 1.00000
  Na7 Na 0.57595 0.10457 0.10457 1.00000
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