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KNaGeI4

Alexandria ALEX

Alex-ID: agm005048833 · Space group: P2_1/m (#11)

Basic Information

Formula
KNaGeI4
Alex-ID
agm005048833
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
619.66
ų
Cell a
7.9322
Å
Cell b
8.3964
Å
Cell c
9.4479
Å
α angle
90.00
°
β angle
100.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaGeI4
K
2.00 · 14.3%
Na
2.00 · 14.3%
Ge
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.8408
eV/atom
Corrected total energy
-38.2493
eV
Raw total energy
-38.2493
eV

Electronic Structure

Indirect band gap
2.5024
eV
Direct band gap
2.5186
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_512_spg11

Decomposition

KI NaI GeI2

Computed at

2022-07-15 15:07:59.199839

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: agm005048833).

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 agm005048833
data_agm005048833
_cell_length_a     7.93215
_cell_length_b     8.39645
_cell_length_c     9.44787
_cell_angle_alpha  90.00000
_cell_angle_beta   100.01256
_cell_angle_gamma  90.00000
_cell_volume       619.66266
_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 0.78897 0.75000 0.93821 1.00000
  K2 K 0.21103 0.25000 0.06179 1.00000
  Na1 Na 0.70244 0.75000 0.37797 1.00000
  Na2 Na 0.29756 0.25000 0.62203 1.00000
  Ge1 Ge 0.19985 0.75000 0.34982 1.00000
  Ge2 Ge 0.80015 0.25000 0.65018 1.00000
  I1 I 0.04468 0.49498 0.74423 1.00000
  I2 I 0.95532 0.99498 0.25577 1.00000
  I3 I 0.95532 0.50502 0.25577 1.00000
  I4 I 0.04468 0.00502 0.74423 1.00000
  I5 I 0.38049 0.75000 0.12156 1.00000
  I6 I 0.61951 0.25000 0.87844 1.00000
  I7 I 0.49980 0.75000 0.61822 1.00000
  I8 I 0.50020 0.25000 0.38178 1.00000
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