K2Sr(NO3)4

Alexandria ALEX

Alex-ID: agm088892452 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

K2Sr(NO3)4

Alex-ID

agm088892452

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

374.52

Å³

Cell a

5.5572

Cell b

5.5572

Cell c

14.0037

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Sr(NO3)4

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

12.00 · 63.2%

Energy & Stability

Energy above hull

0.0642

eV/atom

Formation energy

-1.5083

eV/atom

Corrected total energy

-123.8598

Raw total energy

-115.4323

Electronic Structure

Indirect band gap

1.4087

Direct band gap

1.4087

DOS at Fermi level

-0.0003

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D12_129_spg147

Decomposition

KNO3 Sr(NO3)2

Computed at

2025-03-17 15:59:42

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: agm088892452).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm088892452
data_agm088892452
_cell_length_a     5.55715
_cell_length_b     5.55715
_cell_length_c     14.00371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       374.52298
_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 0.66456 1.00000
  K2 K 0.00000 0.00000 0.33544 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.33333 0.66667 0.66254 1.00000
  N2 N 0.66667 0.33333 0.33746 1.00000
  N3 N 0.33333 0.66667 0.09471 1.00000
  N4 N 0.66667 0.33333 0.90529 1.00000
  O1 O 0.10932 0.67423 0.09465 1.00000
  O2 O 0.89068 0.32577 0.90535 1.00000
  O3 O 0.32577 0.43509 0.09465 1.00000
  O4 O 0.67423 0.56491 0.90535 1.00000
  O5 O 0.56491 0.89068 0.09465 1.00000
  O6 O 0.43509 0.10932 0.90535 1.00000
  O7 O 0.06922 0.53499 0.66253 1.00000
  O8 O 0.93078 0.46501 0.33747 1.00000
  O9 O 0.46501 0.53423 0.66253 1.00000
  O10 O 0.53499 0.46577 0.33747 1.00000
  O11 O 0.46577 0.93078 0.66253 1.00000
  O12 O 0.53423 0.06922 0.33747 1.00000

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