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K3Na3CaI8

Alexandria ALEX

Alex-ID: agm004702012 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3Na3CaI8
Alex-ID
agm004702012
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
633.37
ų
Cell a
9.4440
Å
Cell b
9.4502
Å
Cell c
9.8477
Å
α angle
118.73
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na3CaI8
K
3.00 · 20.0%
Na
3.00 · 20.0%
Ca
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.4179
eV/atom
Corrected total energy
-42.9356
eV
Raw total energy
-42.9356
eV

Electronic Structure

Indirect band gap
3.7805
eV
Direct band gap
3.7805
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Na6CaI8 K6CaI8

Computed at

2023-02-09 00:35:51.231124

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: agm004702012).

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 agm004702012
data_agm004702012
_cell_length_a     9.44401
_cell_length_b     9.45024
_cell_length_c     9.84775
_cell_angle_alpha  118.72674
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97820
_cell_volume       633.36599
_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 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  I1 I 0.25841 0.51683 0.27569 1.00000
  I2 I 0.74159 0.48317 0.72431 1.00000
  I3 I 0.76682 0.53365 0.28281 1.00000
  I4 I 0.23318 0.46635 0.71719 1.00000
  I5 I 0.76662 0.01605 0.28290 1.00000
  I6 I 0.23338 0.98395 0.71710 1.00000
  I7 I 0.24943 0.01605 0.28290 1.00000
  I8 I 0.75057 0.98395 0.71710 1.00000
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