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K3AlI6

Alexandria ALEX

Alex-ID: agm003573017 · Space group: R-3 (#148)

Basic Information

Formula
K3AlI6
Alex-ID
agm003573017
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
929.32
ų
Cell a
9.7586
Å
Cell b
9.7586
Å
Cell c
9.7586
Å
α angle
89.93
°
β angle
89.93
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3AlI6
K
6.00 · 30.0%
Al
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-1.0957
eV/atom
Corrected total energy
-54.6201
eV
Raw total energy
-54.6201
eV

Electronic Structure

Indirect band gap
2.2465
eV
Direct band gap
2.3222
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

KAlI4 KI

Computed at

2022-03-27 21:12:43.892268

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: agm003573017).

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 agm003573017
data_agm003573017
_cell_length_a     9.75862
_cell_length_b     9.75862
_cell_length_c     9.75862
_cell_angle_alpha  89.92898
_cell_angle_beta   89.92898
_cell_angle_gamma  89.92898
_cell_volume       929.31873
_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 0.43398 0.92043 0.76080 1.00000
  K2 K 0.92043 0.76080 0.43398 1.00000
  K3 K 0.23920 0.56602 0.07957 1.00000
  K4 K 0.76080 0.43398 0.92043 1.00000
  K5 K 0.07957 0.23920 0.56602 1.00000
  K6 K 0.56602 0.07957 0.23920 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  I1 I 0.26647 0.93293 0.08587 1.00000
  I2 I 0.06707 0.91413 0.73353 1.00000
  I3 I 0.55715 0.77750 0.45234 1.00000
  I4 I 0.91413 0.73353 0.06707 1.00000
  I5 I 0.45234 0.55715 0.77750 1.00000
  I6 I 0.22250 0.54766 0.44285 1.00000
  I7 I 0.77750 0.45234 0.55715 1.00000
  I8 I 0.54766 0.44285 0.22250 1.00000
  I9 I 0.08587 0.26647 0.93293 1.00000
  I10 I 0.44285 0.22250 0.54766 1.00000
  I11 I 0.93293 0.08587 0.26647 1.00000
  I12 I 0.73353 0.06707 0.91413 1.00000
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