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KTl11Hg

Alexandria ALEX

Alex-ID: agm005703992 · Space group: C2/m (#12)

Basic Information

Formula
KTl11Hg
Alex-ID
agm005703992
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.80
ų
Cell a
6.4864
Å
Cell b
8.6507
Å
Cell c
8.6720
Å
α angle
82.11
°
β angle
68.04
°
γ angle
68.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl11Hg
K
1.00 · 7.7%
Tl
11.00 · 84.6%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.0060
eV/atom
Corrected total energy
-27.5706
eV
Raw total energy
-27.5706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
7.2388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

KTlHg Tl

Computed at

2023-06-29 14:56:05.257164

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: agm005703992).

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 agm005703992
data_agm005703992
_cell_length_a     6.48639
_cell_length_b     8.65067
_cell_length_c     8.67204
_cell_angle_alpha  82.11043
_cell_angle_beta   68.03856
_cell_angle_gamma  68.46721
_cell_volume       419.79524
_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 0.29275 0.21527 0.21018 1.00000
  Tl2 Tl 0.70725 0.78473 0.78982 1.00000
  Tl3 Tl 0.49708 0.78473 0.21018 1.00000
  Tl4 Tl 0.50292 0.21527 0.78982 1.00000
  Tl5 Tl 0.35723 0.64104 0.64470 1.00000
  Tl6 Tl 0.64277 0.35896 0.35530 1.00000
  Tl7 Tl 0.99808 0.35896 0.64470 1.00000
  Tl8 Tl 0.00192 0.64104 0.35530 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
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
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