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CsK(NO3)2

Alexandria ALEX

Alex-ID: agm017809365 · Space group: P2_1/m (#11)

Basic Information

Formula
CsK(NO3)2
Alex-ID
agm017809365
Elements
4
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
396.91
ų
Cell a
7.5420
Å
Cell b
5.6693
Å
Cell c
9.7682
Å
α angle
90.00
°
β angle
108.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK(NO3)2
Cs
2.00 · 10.0%
K
2.00 · 10.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.4972
eV/atom
Corrected total energy
-125.1693
eV
Raw total energy
-116.7418
eV

Electronic Structure

Indirect band gap
2.9615
eV
Direct band gap
2.9615
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_185_spg4

Decomposition

CsNO3 KNO3

Computed at

2025-03-08 03:04:34

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: agm017809365).

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 agm017809365
data_agm017809365
_cell_length_a     7.54196
_cell_length_b     5.66927
_cell_length_c     9.76818
_cell_angle_alpha  90.00000
_cell_angle_beta   108.13649
_cell_angle_gamma  90.00000
_cell_volume       396.91195
_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 0.26539 0.75000 0.09359 1.00000
  Cs2 Cs 0.73461 0.25000 0.90641 1.00000
  K1 K 0.26138 0.75000 0.58563 1.00000
  K2 K 0.73862 0.25000 0.41437 1.00000
  N1 N 0.25783 0.25000 0.40005 1.00000
  N2 N 0.25817 0.25000 0.85914 1.00000
  N3 N 0.74217 0.75000 0.59995 1.00000
  N4 N 0.74183 0.75000 0.14086 1.00000
  O1 O 0.85256 0.75000 0.06567 1.00000
  O2 O 0.86385 0.75000 0.53464 1.00000
  O3 O 0.14744 0.25000 0.93433 1.00000
  O4 O 0.13615 0.25000 0.46536 1.00000
  O5 O 0.68477 0.94426 0.17636 1.00000
  O6 O 0.67997 0.55618 0.63140 1.00000
  O7 O 0.31523 0.05574 0.82364 1.00000
  O8 O 0.32003 0.44382 0.36860 1.00000
  O9 O 0.68477 0.55574 0.17636 1.00000
  O10 O 0.67997 0.94382 0.63140 1.00000
  O11 O 0.31523 0.44426 0.82364 1.00000
  O12 O 0.32003 0.05618 0.36860 1.00000
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