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K2Tl3Hg5

Alexandria ALEX

Alex-ID: agm005609204 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
K2Tl3Hg5
Alex-ID
agm005609204
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
674.96
ų
Cell a
7.0774
Å
Cell b
10.5793
Å
Cell c
10.5793
Å
α angle
68.76
°
β angle
70.46
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl3Hg5
K
4.00 · 20.0%
Tl
6.00 · 30.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0992
eV/atom
Corrected total energy
-24.1994
eV
Raw total energy
-24.1994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
11.7256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

K2Hg7 KHg2 Tl

Computed at

2023-06-24 14:14:18.343524

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: agm005609204).

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 agm005609204
data_agm005609204
_cell_length_a     7.07738
_cell_length_b     10.57926
_cell_length_c     10.57926
_cell_angle_alpha  68.76485
_cell_angle_beta   70.45826
_cell_angle_gamma  70.45827
_cell_volume       674.96122
_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 0.13034 0.60537 0.13396 1.00000
  K2 K 0.63034 0.13396 0.60537 1.00000
  K3 K 0.86966 0.39463 0.86604 1.00000
  K4 K 0.36966 0.86604 0.39463 1.00000
  Tl1 Tl 0.35531 0.55749 0.73188 1.00000
  Tl2 Tl 0.85531 0.73188 0.55749 1.00000
  Tl3 Tl 0.64469 0.44251 0.26812 1.00000
  Tl4 Tl 0.14469 0.26812 0.44251 1.00000
  Tl5 Tl 0.25000 0.00000 0.00000 1.00000
  Tl6 Tl 0.75000 0.00000 0.00000 1.00000
  Hg1 Hg 0.39545 0.27053 0.93856 1.00000
  Hg2 Hg 0.89545 0.93856 0.27053 1.00000
  Hg3 Hg 0.60455 0.72947 0.06144 1.00000
  Hg4 Hg 0.10455 0.06144 0.72947 1.00000
  Hg5 Hg 0.45858 0.79142 0.79142 1.00000
  Hg6 Hg 0.54142 0.20858 0.20858 1.00000
  Hg7 Hg 0.75000 0.50000 0.50000 1.00000
  Hg8 Hg 0.25000 0.50000 0.50000 1.00000
  Hg9 Hg 0.04142 0.20858 0.20858 1.00000
  Hg10 Hg 0.95858 0.79142 0.79142 1.00000
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