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K3LaI6

Alexandria ALEX

Alex-ID: agm063129097 · Space group: R-3 (#148)

Basic Information

Formula
K3LaI6
Alex-ID
agm063129097
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,051.40
ų
Cell a
10.1706
Å
Cell b
10.1706
Å
Cell c
10.1706
Å
α angle
91.17
°
β angle
91.17
°
γ angle
91.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3LaI6
K
6.00 · 30.0%
La
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.5039
eV/atom
Corrected total energy
-65.1474
eV
Raw total energy
-65.1474
eV

Electronic Structure

Indirect band gap
3.1614
eV
Direct band gap
3.1615
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

K2LaI5 KI

Computed at

2025-03-05 04:34:08

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: agm063129097).

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 agm063129097
data_agm063129097
_cell_length_a     10.17063
_cell_length_b     10.17063
_cell_length_c     10.17063
_cell_angle_alpha  91.17336
_cell_angle_beta   91.17336
_cell_angle_gamma  91.17336
_cell_volume       1051.39779
_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 0.08262 0.24795 0.57411 1.00000
  K2 K 0.24795 0.57411 0.08262 1.00000
  K3 K 0.42589 0.91738 0.75205 1.00000
  K4 K 0.57411 0.08262 0.24795 1.00000
  K5 K 0.75205 0.42589 0.91738 1.00000
  K6 K 0.91738 0.75205 0.42589 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  I1 I 0.06987 0.91895 0.70511 1.00000
  I2 I 0.08105 0.29489 0.93013 1.00000
  I3 I 0.20010 0.54861 0.42656 1.00000
  I4 I 0.29489 0.93013 0.08105 1.00000
  I5 I 0.42656 0.20010 0.54861 1.00000
  I6 I 0.45139 0.57344 0.79990 1.00000
  I7 I 0.54861 0.42656 0.20010 1.00000
  I8 I 0.57344 0.79990 0.45139 1.00000
  I9 I 0.70511 0.06987 0.91895 1.00000
  I10 I 0.79990 0.45139 0.57344 1.00000
  I11 I 0.91895 0.70511 0.06987 1.00000
  I12 I 0.93013 0.08105 0.29489 1.00000
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