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KTl11In

Alexandria ALEX

Alex-ID: agm005703953 · Space group: C2/m (#12)

Basic Information

Formula
KTl11In
Alex-ID
agm005703953
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.79
ų
Cell a
6.5346
Å
Cell b
8.6402
Å
Cell c
8.6630
Å
α angle
82.09
°
β angle
67.84
°
γ angle
68.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl11In
K
1.00 · 7.7%
Tl
11.00 · 84.6%
In
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.0037
eV/atom
Corrected total energy
-29.9494
eV
Raw total energy
-29.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Tl6In K6Tl17 Tl

Computed at

2023-06-29 14:59:42.775478

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: agm005703953).

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 agm005703953
data_agm005703953
_cell_length_a     6.53456
_cell_length_b     8.64019
_cell_length_c     8.66299
_cell_angle_alpha  82.09409
_cell_angle_beta   67.84250
_cell_angle_gamma  68.61108
_cell_volume       421.79145
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.29109 0.21550 0.21167 1.00000
  Tl2 Tl 0.70891 0.78450 0.78833 1.00000
  Tl3 Tl 0.49723 0.78450 0.21167 1.00000
  Tl4 Tl 0.50277 0.21550 0.78833 1.00000
  Tl5 Tl 0.35987 0.64133 0.64577 1.00000
  Tl6 Tl 0.64013 0.35867 0.35423 1.00000
  Tl7 Tl 0.99436 0.35867 0.64577 1.00000
  Tl8 Tl 0.00564 0.64133 0.35423 1.00000
  Tl9 Tl 0.00000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Tl11 Tl 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
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