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K3Tl8Hg3

Alexandria ALEX

Alex-ID: agm008503147 · Space group: C2/m (#12)

Basic Information

Formula
K3Tl8Hg3
Alex-ID
agm008503147
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.92
ų
Cell a
9.9214
Å
Cell b
9.9214
Å
Cell c
10.8705
Å
α angle
56.38
°
β angle
56.38
°
γ angle
31.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl8Hg3
K
3.00 · 21.4%
Tl
8.00 · 57.1%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.0887
eV/atom
Corrected total energy
-24.5612
eV
Raw total energy
-24.5612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_40_spg12

Decomposition

KTlHg Tl

Computed at

2024-05-14 06:53:43.272328

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: agm008503147).

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 agm008503147
data_agm008503147
_cell_length_a     9.92144
_cell_length_b     9.92144
_cell_length_c     10.87049
_cell_angle_alpha  56.38154
_cell_angle_beta   56.38154
_cell_angle_gamma  31.95054
_cell_volume       462.92033
_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 0.28783 0.28783 0.70865 1.00000
  K2 K 0.71217 0.71217 0.29135 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.14396 0.14396 0.14200 1.00000
  Tl2 Tl 0.85604 0.85604 0.85800 1.00000
  Tl3 Tl 0.85511 0.85511 0.42684 1.00000
  Tl4 Tl 0.14489 0.14489 0.57316 1.00000
  Tl5 Tl 0.50153 0.50153 0.66210 1.00000
  Tl6 Tl 0.49847 0.49847 0.33790 1.00000
  Tl7 Tl 0.34768 0.34768 0.01663 1.00000
  Tl8 Tl 0.65232 0.65232 0.98337 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.65334 0.65334 0.70318 1.00000
  Hg3 Hg 0.34666 0.34666 0.29682 1.00000
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