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K6TlHg2

Alexandria ALEX

Alex-ID: agm097743363 · Space group: P4mm (#99)

Basic Information

Formula
K6TlHg2
Alex-ID
agm097743363
Elements
3
Sites
9
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
549.86
ų
Cell a
6.6781
Å
Cell b
6.6786
Å
Cell c
12.3284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6TlHg2
K
6.00 · 66.7%
Tl
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-9.3939
eV
Raw total energy
-9.3939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4931
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

K5Hg3 K3Hg K10Tl7

Computed at

2025-04-07 00:32:17

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: agm097743363).

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 agm097743363
data_agm097743363
_cell_length_a     6.67812
_cell_length_b     6.67862
_cell_length_c     12.32843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       549.85545
_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 0.97172 1.00000
  K2 K 0.00000 0.00000 0.52909 1.00000
  K3 K 0.50000 0.00000 0.24612 1.00000
  K4 K 0.50000 0.00000 0.75127 1.00000
  K5 K 0.00000 0.50000 0.24582 1.00000
  K6 K 0.00000 0.50000 0.75126 1.00000
  Tl1 Tl 0.00000 0.00000 0.25094 1.00000
  Hg1 Hg 0.50000 0.50000 0.88742 1.00000
  Hg2 Hg 0.50000 0.50000 0.61635 1.00000
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