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KAlI4

Alexandria ALEX

Alex-ID: agm078087983 · Space group: C2/c (#15)

Basic Information

Formula
KAlI4
Alex-ID
agm078087983
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
623.63
ų
Cell a
7.5977
Å
Cell b
7.5977
Å
Cell c
11.1470
Å
α angle
96.88
°
β angle
83.12
°
γ angle
101.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlI4
K
2.00 · 16.7%
Al
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9722
eV/atom
Corrected total energy
-33.7633
eV
Raw total energy
-33.7633
eV

Electronic Structure

Indirect band gap
3.4097
eV
Direct band gap
3.6356
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_50_spg20

Decomposition

KAlI4

Computed at

2025-01-08 23:36:38

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: agm078087983).

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 agm078087983
data_agm078087983
_cell_length_a     7.59771
_cell_length_b     7.59771
_cell_length_c     11.14702
_cell_angle_alpha  96.87684
_cell_angle_beta   83.12316
_cell_angle_gamma  101.17924
_cell_volume       623.62903
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.15225 0.15225 0.25000 1.00000
  Al2 Al 0.84775 0.84775 0.75000 1.00000
  I1 I 0.26813 0.33929 0.44081 1.00000
  I2 I 0.73187 0.66071 0.55919 1.00000
  I3 I 0.33929 0.26813 0.05919 1.00000
  I4 I 0.66071 0.73187 0.94081 1.00000
  I5 I 0.18136 0.82217 0.26111 1.00000
  I6 I 0.81864 0.17783 0.73889 1.00000
  I7 I 0.82217 0.18136 0.23889 1.00000
  I8 I 0.17783 0.81864 0.76111 1.00000
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