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K5(Tl6Sn)2

Alexandria ALEX

Alex-ID: agm005651638 · Space group: C2/m (#12)

Basic Information

Formula
K5(Tl6Sn)2
Alex-ID
agm005651638
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
673.01
ų
Cell a
9.3274
Å
Cell b
9.3029
Å
Cell c
9.0541
Å
α angle
88.34
°
β angle
121.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(Tl6Sn)2
K
5.00 · 26.3%
Tl
12.00 · 63.2%
Sn
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.0649
eV/atom
Corrected total energy
-43.1444
eV
Raw total energy
-43.1444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

K6Tl17 Tl KSn

Computed at

2023-06-25 23:02:53.783560

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: agm005651638).

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 agm005651638
data_agm005651638
_cell_length_a     9.32742
_cell_length_b     9.30285
_cell_length_c     9.05411
_cell_angle_alpha  88.34004
_cell_angle_beta   121.00367
_cell_angle_gamma  90.00000
_cell_volume       673.01395
_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 0.74405 0.52333 0.48810 1.00000
  K2 K 0.72000 0.96119 0.44001 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.28000 0.03881 0.55999 1.00000
  K5 K 0.25595 0.47667 0.51190 1.00000
  Tl1 Tl 0.94353 0.86607 0.88705 1.00000
  Tl2 Tl 0.84712 0.26061 0.26772 1.00000
  Tl3 Tl 0.42059 0.26061 0.26772 1.00000
  Tl4 Tl 0.94436 0.77130 0.26081 1.00000
  Tl5 Tl 0.31645 0.77130 0.26081 1.00000
  Tl6 Tl 0.46956 0.32242 0.93912 1.00000
  Tl7 Tl 0.53044 0.67758 0.06088 1.00000
  Tl8 Tl 0.05564 0.22870 0.73919 1.00000
  Tl9 Tl 0.68355 0.22870 0.73919 1.00000
  Tl10 Tl 0.15288 0.73939 0.73228 1.00000
  Tl11 Tl 0.57941 0.73939 0.73228 1.00000
  Tl12 Tl 0.05647 0.13393 0.11295 1.00000
  Sn1 Sn 0.32766 0.00000 1.00000 1.00000
  Sn2 Sn 0.67234 1.00000 0.00000 1.00000
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