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K13Tl2

Alexandria ALEX

Alex-ID: agm003286010 · Space group: P-1 (#2)

Basic Information

Formula
K13Tl2
Alex-ID
agm003286010
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
926.46
ų
Cell a
8.6194
Å
Cell b
10.2662
Å
Cell c
11.6819
Å
α angle
113.35
°
β angle
89.46
°
γ angle
101.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K13Tl2
K
13.00 · 86.7%
Tl
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.0058
eV/atom
Corrected total energy
-19.1483
eV
Raw total energy
-19.1483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2173
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B13_32_spg2

Decomposition

K10Tl7 K

Computed at

2022-01-14 13:46:16.530557

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: agm003286010).

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 agm003286010
data_agm003286010
_cell_length_a     8.61939
_cell_length_b     10.26622
_cell_length_c     11.68194
_cell_angle_alpha  113.35452
_cell_angle_beta   89.45735
_cell_angle_gamma  101.68723
_cell_volume       926.46054
_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 0.77003 0.58188 0.97292 1.00000
  K2 K 0.22997 0.41812 0.02708 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.16605 0.98157 0.65048 1.00000
  K5 K 0.83395 0.01843 0.34952 1.00000
  K6 K 0.04941 0.44092 0.63945 1.00000
  K7 K 0.95059 0.55908 0.36055 1.00000
  K8 K 0.48387 0.65659 0.43379 1.00000
  K9 K 0.51613 0.34341 0.56621 1.00000
  K10 K 0.42757 0.77318 0.86087 1.00000
  K11 K 0.57243 0.22682 0.13913 1.00000
  K12 K 0.70859 0.08641 0.74166 1.00000
  K13 K 0.29141 0.91359 0.25834 1.00000
  Tl1 Tl 0.79817 0.71889 0.69209 1.00000
  Tl2 Tl 0.20183 0.28111 0.30791 1.00000
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