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K3NaI4

Alexandria ALEX

Alex-ID: agm018043554 · Space group: R-3m (#166)

Basic Information

Formula
K3NaI4
Alex-ID
agm018043554
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
344.49
ų
Cell a
16.5447
Å
Cell b
16.5447
Å
Cell c
16.5447
Å
α angle
17.17
°
β angle
17.17
°
γ angle
17.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3NaI4
K
3.00 · 37.5%
Na
1.00 · 12.5%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.4181
eV/atom
Corrected total energy
-22.1709
eV
Raw total energy
-22.1709
eV

Electronic Structure

Indirect band gap
3.7381
eV
Direct band gap
3.7381
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

NaI KI

Computed at

2025-01-22 20:41:48

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: agm018043554).

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 agm018043554
data_agm018043554
_cell_length_a     16.54467
_cell_length_b     16.54467
_cell_length_c     16.54467
_cell_angle_alpha  17.17352
_cell_angle_beta   17.17352
_cell_angle_gamma  17.17352
_cell_volume       344.48643
_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 0.25359 0.25359 0.25359 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  K3 K 0.74641 0.74641 0.74641 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  I1 I 0.36917 0.36917 0.36917 1.00000
  I2 I 0.12309 0.12309 0.12309 1.00000
  I3 I 0.63083 0.63083 0.63083 1.00000
  I4 I 0.87691 0.87691 0.87691 1.00000
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