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K8TlHg4

Alexandria ALEX

Alex-ID: agm098018652 · Space group: Pm (#6)

Basic Information

Formula
K8TlHg4
Alex-ID
agm098018652
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
585.24
ų
Cell a
4.7545
Å
Cell b
10.9664
Å
Cell c
12.5957
Å
α angle
104.56
°
β angle
112.19
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8TlHg4
K
8.00 · 61.5%
Tl
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.1203
eV/atom
Corrected total energy
-14.1919
eV
Raw total energy
-14.1919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1845_spg8

Decomposition

K5Hg3 K10Tl7 KHg

Computed at

2025-06-16 07:48:11

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: agm098018652).

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 agm098018652
data_agm098018652
_cell_length_a     4.75453
_cell_length_b     10.96640
_cell_length_c     12.59567
_cell_angle_alpha  104.56103
_cell_angle_beta   112.19132
_cell_angle_gamma  90.00885
_cell_volume       585.23791
_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 0.67322 0.70511 0.13469 1.00000
  K2 K 0.77050 0.32941 0.23221 1.00000
  K3 K 0.57224 0.26753 0.53434 1.00000
  K4 K 0.73777 0.96894 0.69938 1.00000
  K5 K 0.26241 0.00207 0.22298 1.00000
  K6 K 0.46170 0.66276 0.42247 1.00000
  K7 K 0.86798 0.66580 0.83000 1.00000
  K8 K 0.38922 0.31844 0.85105 1.00000
  Tl1 Tl 0.49789 0.96791 0.95973 1.00000
  Hg1 Hg 0.03984 0.16634 0.00161 1.00000
  Hg2 Hg 0.11043 0.46277 0.07239 1.00000
  Hg3 Hg 0.13025 0.52554 0.59213 1.00000
  Hg4 Hg 0.98654 0.95738 0.44703 1.00000
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