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K(LaI3)2

Alexandria ALEX

Alex-ID: agm005664510 · Space group: C2/c (#15)

Basic Information

Formula
K(LaI3)2
Alex-ID
agm005664510
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
750.48
ų
Cell a
7.5739
Å
Cell b
10.7470
Å
Cell c
10.7470
Å
α angle
62.69
°
β angle
77.15
°
γ angle
77.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(LaI3)2
K
2.00 · 11.1%
La
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-1.4470
eV/atom
Corrected total energy
-66.5618
eV
Raw total energy
-66.5618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.2608
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB2C6_776_spg12

Decomposition

K2LaI5 La2I5 LaI2

Computed at

2023-07-08 09:01:25.710753

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: agm005664510).

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 agm005664510
data_agm005664510
_cell_length_a     7.57392
_cell_length_b     10.74696
_cell_length_c     10.74696
_cell_angle_alpha  62.69309
_cell_angle_beta   77.15333
_cell_angle_gamma  77.15332
_cell_volume       750.47960
_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 0.25000 0.25797 0.74203 1.00000
  K2 K 0.75000 0.74203 0.25797 1.00000
  La1 La 0.99714 0.75213 0.74905 1.00000
  La2 La 0.50286 0.25095 0.24787 1.00000
  La3 La 0.00286 0.24787 0.25095 1.00000
  La4 La 0.49714 0.74905 0.75213 1.00000
  I1 I 0.33689 0.67746 0.53919 1.00000
  I2 I 0.16311 0.46081 0.32254 1.00000
  I3 I 0.66311 0.32254 0.46081 1.00000
  I4 I 0.83689 0.53919 0.67746 1.00000
  I5 I 0.78309 0.94572 0.44527 1.00000
  I6 I 0.71691 0.55473 0.05428 1.00000
  I7 I 0.21691 0.05428 0.55473 1.00000
  I8 I 0.28309 0.44527 0.94572 1.00000
  I9 I 0.15686 0.82227 0.96203 1.00000
  I10 I 0.34314 0.03797 0.17773 1.00000
  I11 I 0.84314 0.17773 0.03797 1.00000
  I12 I 0.65686 0.96203 0.82227 1.00000
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