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K8TlI4

Alexandria ALEX

Alex-ID: agm097795352 · Space group: Pm (#6)

Basic Information

Formula
K8TlI4
Alex-ID
agm097795352
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
739.07
ų
Cell a
4.8243
Å
Cell b
14.0440
Å
Cell c
12.3920
Å
α angle
61.67
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8TlI4
K
8.00 · 61.5%
Tl
1.00 · 7.7%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.8223
eV/atom
Corrected total energy
-28.0744
eV
Raw total energy
-28.0744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0563
eV
DOS at Fermi level
5.7428
Total magnetisation
0.5528
μB

Additional Information

Prototype ID

AB4C8_1509_spg8

Decomposition

K10Tl7 K KI

Computed at

2025-06-16 06:54:47

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: agm097795352).

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 agm097795352
data_agm097795352
_cell_length_a     4.82435
_cell_length_b     14.04396
_cell_length_c     12.39197
_cell_angle_alpha  61.67465
_cell_angle_beta   89.97715
_cell_angle_gamma  89.99184
_cell_volume       739.06656
_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 0.03941 0.07883 0.24050 1.00000
  K2 K 0.04005 0.80368 0.08866 1.00000
  K3 K 0.53713 0.97059 0.57381 1.00000
  K4 K 0.03994 0.10844 0.80191 1.00000
  K5 K 0.53901 0.73187 0.39800 1.00000
  K6 K 0.53710 0.39013 0.32167 1.00000
  K7 K 0.53867 0.30122 0.93470 1.00000
  K8 K 0.53753 0.62442 0.87712 1.00000
  Tl1 Tl 0.54023 0.00421 0.07805 1.00000
  I1 I 0.03752 0.82321 0.79626 1.00000
  I2 I 0.03810 0.42787 0.05407 1.00000
  I3 I 0.03809 0.55913 0.35964 1.00000
  I4 I 0.03720 0.17641 0.47561 1.00000
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