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Cs3K(NO3)4

Alexandria ALEX

Alex-ID: agm045348972 · Space group: R32 (#155)

Basic Information

Formula
Cs3K(NO3)4
Alex-ID
agm045348972
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
437.97
ų
Cell a
7.6995
Å
Cell b
7.6995
Å
Cell c
7.6995
Å
α angle
98.91
°
β angle
98.91
°
γ angle
98.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K(NO3)4
Cs
3.00 · 15.0%
K
1.00 · 5.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-1.4889
eV/atom
Corrected total energy
-124.7588
eV
Raw total energy
-116.3313
eV

Electronic Structure

Indirect band gap
3.0072
eV
Direct band gap
3.0932
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1956
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

CsNO3 KNO3

Computed at

2024-12-11 04:03:23

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: agm045348972).

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 agm045348972
data_agm045348972
_cell_length_a     7.69950
_cell_length_b     7.69950
_cell_length_c     7.69950
_cell_angle_alpha  98.90625
_cell_angle_beta   98.90625
_cell_angle_gamma  98.90625
_cell_volume       437.96529
_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
  Cs1 Cs 0.52525 0.47475 0.00000 1.00000
  Cs2 Cs 0.00000 0.52525 0.47475 1.00000
  Cs3 Cs 0.47475 0.00000 0.52525 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  N1 N 0.98635 0.01365 0.50000 1.00000
  N2 N 0.50000 0.98635 0.01365 1.00000
  N3 N 0.01365 0.50000 0.98635 1.00000
  N4 N 0.50000 0.50000 0.50000 1.00000
  O1 O 0.39143 0.50000 0.60857 1.00000
  O2 O 0.50000 0.87849 0.12151 1.00000
  O3 O 0.87849 0.12151 0.50000 1.00000
  O4 O 0.12151 0.50000 0.87849 1.00000
  O5 O 0.98941 0.37224 0.07235 1.00000
  O6 O 0.37224 0.07235 0.98941 1.00000
  O7 O 0.07235 0.98941 0.37224 1.00000
  O8 O 0.92765 0.62776 0.01059 1.00000
  O9 O 0.62776 0.01059 0.92765 1.00000
  O10 O 0.01059 0.92765 0.62776 1.00000
  O11 O 0.50000 0.60857 0.39143 1.00000
  O12 O 0.60857 0.39143 0.50000 1.00000
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