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K3Na7Sr2

Alexandria ALEX

Alex-ID: agm101178779 · Space group: R-3m (#166)

Basic Information

Formula
K3Na7Sr2
Alex-ID
agm101178779
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
603.66
ų
Cell a
13.0182
Å
Cell b
13.0182
Å
Cell c
13.0182
Å
α angle
33.66
°
β angle
33.66
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na7Sr2
K
3.00 · 25.0%
Na
7.00 · 58.3%
Sr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-15.0988
eV
Raw total energy
-15.0988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6031
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

KNa2 Na Sr

Computed at

2025-05-17 04:03:31

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: agm101178779).

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 agm101178779
data_agm101178779
_cell_length_a     13.01819
_cell_length_b     13.01819
_cell_length_c     13.01819
_cell_angle_alpha  33.65531
_cell_angle_beta   33.65531
_cell_angle_gamma  33.65531
_cell_volume       603.65793
_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 0.00000 1.00000
  K2 K 0.86106 0.86106 0.86106 1.00000
  K3 K 0.13894 0.13894 0.13894 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.40829 0.40829 0.91609 1.00000
  Na3 Na 0.91609 0.40829 0.40829 1.00000
  Na4 Na 0.40829 0.91609 0.40829 1.00000
  Na5 Na 0.59171 0.59171 0.08391 1.00000
  Na6 Na 0.59171 0.08391 0.59171 1.00000
  Na7 Na 0.08391 0.59171 0.59171 1.00000
  Sr1 Sr 0.66571 0.66571 0.66571 1.00000
  Sr2 Sr 0.33429 0.33429 0.33429 1.00000
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