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K2Na15Sr2

Alexandria ALEX

Alex-ID: agm003302811 · Space group: R-3m (#166)

Basic Information

Formula
K2Na15Sr2
Alex-ID
agm003302811
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
835.77
ų
Cell a
9.5001
Å
Cell b
9.5001
Å
Cell c
9.5001
Å
α angle
82.24
°
β angle
82.24
°
γ angle
82.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na15Sr2
K
2.00 · 10.5%
Na
15.00 · 78.9%
Sr
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-24.6635
eV
Raw total energy
-24.6635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

KNa2 Na Sr

Computed at

2022-01-18 01:24:05.005101

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: agm003302811).

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 agm003302811
data_agm003302811
_cell_length_a     9.50009
_cell_length_b     9.50009
_cell_length_c     9.50009
_cell_angle_alpha  82.23593
_cell_angle_beta   82.23593
_cell_angle_gamma  82.23593
_cell_volume       835.76968
_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 0.34606 0.34606 0.34606 1.00000
  K2 K 0.65394 0.65394 0.65394 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.70657 0.29343 1.00000
  Na5 Na 0.70657 0.29343 0.00000 1.00000
  Na6 Na 0.29343 0.00000 0.70657 1.00000
  Na7 Na 0.29343 0.70657 0.00000 1.00000
  Na8 Na 0.70657 0.00000 0.29343 1.00000
  Na9 Na 0.00000 0.29343 0.70657 1.00000
  Na10 Na 0.15523 0.64472 0.64472 1.00000
  Na11 Na 0.64472 0.64472 0.15523 1.00000
  Na12 Na 0.64472 0.15523 0.64472 1.00000
  Na13 Na 0.84477 0.35528 0.35528 1.00000
  Na14 Na 0.35528 0.35528 0.84477 1.00000
  Na15 Na 0.35528 0.84477 0.35528 1.00000
  Sr1 Sr 0.10625 0.10625 0.10625 1.00000
  Sr2 Sr 0.89375 0.89375 0.89375 1.00000
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