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HEAS Data Platform · Materials Science Database

KAl2TlI8

Alexandria ALEX

Alex-ID: agm004883989 · Space group: R-3 (#148)

Basic Information

Formula
KAl2TlI8
Alex-ID
agm004883989
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
564.64
ų
Cell a
7.7073
Å
Cell b
7.7073
Å
Cell c
11.8435
Å
α angle
71.01
°
β angle
71.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl2TlI8
K
1.00 · 8.3%
Al
2.00 · 16.7%
Tl
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.8176
eV/atom
Corrected total energy
-33.1718
eV
Raw total energy
-33.1718
eV

Electronic Structure

Indirect band gap
3.3419
eV
Direct band gap
3.3996
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

KAlI4 AlTlI4

Computed at

2022-08-10 05:06:58.375485

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: agm004883989).

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 agm004883989
data_agm004883989
_cell_length_a     7.70734
_cell_length_b     7.70734
_cell_length_c     11.84350
_cell_angle_alpha  71.01123
_cell_angle_beta   71.01123
_cell_angle_gamma  60.00000
_cell_volume       564.64467
_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 0.50000 0.50000 1.00000
  Al1 Al 0.24358 0.24358 0.26925 1.00000
  Al2 Al 0.75642 0.75642 0.73075 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16618 0.16618 0.50147 1.00000
  I2 I 0.55997 0.31385 0.19385 1.00000
  I3 I 0.83382 0.83382 0.49853 1.00000
  I4 I 0.93233 0.55997 0.19385 1.00000
  I5 I 0.06767 0.44003 0.80615 1.00000
  I6 I 0.31385 0.93233 0.19385 1.00000
  I7 I 0.68615 0.06767 0.80615 1.00000
  I8 I 0.44003 0.68615 0.80615 1.00000
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