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K8Tl4In

Alexandria ALEX

Alex-ID: agm097789378 · Space group: Pm (#6)

Basic Information

Formula
K8Tl4In
Alex-ID
agm097789378
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
582.33
ų
Cell a
4.2181
Å
Cell b
11.4785
Å
Cell c
14.3897
Å
α angle
62.27
°
β angle
73.11
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Tl4In
K
8.00 · 61.5%
Tl
4.00 · 30.8%
In
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.0161
eV/atom
Corrected total energy
-21.2621
eV
Raw total energy
-21.2621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

K10Tl7 K8In11 K

Computed at

2025-06-16 07:50:18

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: agm097789378).

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 agm097789378
data_agm097789378
_cell_length_a     4.21806
_cell_length_b     11.47851
_cell_length_c     14.38969
_cell_angle_alpha  62.27101
_cell_angle_beta   73.10638
_cell_angle_gamma  90.09141
_cell_volume       582.33397
_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 0.86756 0.19250 0.17229 1.00000
  K2 K 0.36054 0.57018 0.17792 1.00000
  K3 K 0.42865 0.68262 0.60973 1.00000
  K4 K 0.28029 0.22062 0.75569 1.00000
  K5 K 0.74615 0.80054 0.29390 1.00000
  K6 K 0.58641 0.24079 0.45357 1.00000
  K7 K 0.64634 0.41024 0.89007 1.00000
  K8 K 0.78839 0.89573 0.74814 1.00000
  Tl1 Tl 0.04929 0.86650 0.98956 1.00000
  Tl2 Tl 0.09328 0.62039 0.94368 1.00000
  Tl3 Tl 0.03173 0.48598 0.50669 1.00000
  Tl4 Tl 0.11279 0.98071 0.42749 1.00000
  In1 In 0.50857 0.03320 0.03125 1.00000
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