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KNaSr

Alexandria ALEX

Alex-ID: agm005604834 · Space group: P-3m1 (#164)

Basic Information

Formula
KNaSr
Alex-ID
agm005604834
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
329.43
ų
Cell a
4.2600
Å
Cell b
4.2622
Å
Cell c
20.9377
Å
α angle
90.00
°
β angle
90.01
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaSr
K
2.00 · 33.3%
Na
2.00 · 33.3%
Sr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0550
eV/atom
Corrected total energy
-7.8917
eV
Raw total energy
-7.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
5.3617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8665_spg164

Decomposition

K KNa2 Sr

Computed at

2023-06-19 11:26:52.687309

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: agm005604834).

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 agm005604834
data_agm005604834
_cell_length_a     4.25997
_cell_length_b     4.26219
_cell_length_c     20.93775
_cell_angle_alpha  89.99993
_cell_angle_beta   90.01385
_cell_angle_gamma  60.06105
_cell_volume       329.43287
_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 0.78690 0.11512 0.81810 1.00000
  K2 K 0.78887 0.11487 0.61379 1.00000
  Na1 Na 0.12046 0.44902 0.98019 1.00000
  Na2 Na 0.45531 0.78096 0.45170 1.00000
  Sr1 Sr 0.45458 0.78157 0.13329 1.00000
  Sr2 Sr 0.12111 0.44831 0.29860 1.00000
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