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KLaGeI6

Alexandria ALEX

Alex-ID: agm067829702 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
KLaGeI6
Alex-ID
agm067829702
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
867.40
ų
Cell a
8.0147
Å
Cell b
8.0147
Å
Cell c
15.5924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLaGeI6
K
2.00 · 11.1%
La
2.00 · 11.1%
Ge
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.1060
eV/atom
Corrected total energy
-59.8044
eV
Raw total energy
-59.8044
eV

Electronic Structure

Indirect band gap
2.8382
eV
Direct band gap
2.8529
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

K2LaI5 LaI3 GeI2

Computed at

2025-02-07 07:32:41

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: agm067829702).

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 agm067829702
data_agm067829702
_cell_length_a     8.01469
_cell_length_b     8.01469
_cell_length_c     15.59240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       867.39574
_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 0.00000 0.50000 1.00000
  La1 La 0.33333 0.66667 0.25000 1.00000
  La2 La 0.66667 0.33333 0.75000 1.00000
  Ge1 Ge 0.66667 0.33333 0.25000 1.00000
  Ge2 Ge 0.33333 0.66667 0.75000 1.00000
  I1 I 0.64110 0.62699 0.13604 1.00000
  I2 I 0.98589 0.35890 0.13604 1.00000
  I3 I 0.35890 0.98589 0.63604 1.00000
  I4 I 0.01411 0.64110 0.86396 1.00000
  I5 I 0.37301 0.35890 0.36396 1.00000
  I6 I 0.98589 0.62699 0.36396 1.00000
  I7 I 0.62699 0.98589 0.86396 1.00000
  I8 I 0.64110 0.01411 0.36396 1.00000
  I9 I 0.01411 0.37301 0.63604 1.00000
  I10 I 0.37301 0.01411 0.13604 1.00000
  I11 I 0.62699 0.64110 0.63604 1.00000
  I12 I 0.35890 0.37301 0.86396 1.00000
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