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K12TlHg4

Alexandria ALEX

Alex-ID: agm099403530 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
K12TlHg4
Alex-ID
agm099403530
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
923.35
ų
Cell a
12.0535
Å
Cell b
12.0535
Å
Cell c
6.3554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12TlHg4
K
12.00 · 70.6%
Tl
1.00 · 5.9%
Hg
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.0094
eV/atom
Corrected total energy
-16.8766
eV
Raw total energy
-16.8766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

K5Hg3 K3Hg K10Tl7

Computed at

2025-04-16 06:45:40

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: agm099403530).

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 agm099403530
data_agm099403530
_cell_length_a     12.05346
_cell_length_b     12.05346
_cell_length_c     6.35538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99022
_cell_volume       923.34686
_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 0.25108 0.97275 0.50000 1.00000
  K2 K 0.75031 0.99194 0.50000 1.00000
  K3 K 0.25011 0.52598 0.50000 1.00000
  K4 K 0.74969 0.50919 0.50000 1.00000
  K5 K 0.97275 0.25108 0.50000 1.00000
  K6 K 0.52598 0.25011 0.50000 1.00000
  K7 K 0.99194 0.75031 0.50000 1.00000
  K8 K 0.50919 0.74969 0.50000 1.00000
  K9 K 0.25042 0.25042 0.00000 1.00000
  K10 K 0.74925 0.25072 0.00000 1.00000
  K11 K 0.25072 0.74925 0.00000 1.00000
  K12 K 0.75100 0.75100 0.00000 1.00000
  Tl1 Tl 0.24907 0.24907 0.50000 1.00000
  Hg1 Hg 0.97197 0.97197 0.00000 1.00000
  Hg2 Hg 0.52832 0.97166 0.00000 1.00000
  Hg3 Hg 0.97166 0.52832 0.00000 1.00000
  Hg4 Hg 0.52980 0.52980 0.00000 1.00000
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