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K2Tl3Hg4

Alexandria ALEX

Alex-ID: agm003336014 · Space group: Cmce (#64)

Basic Information

Formula
K2Tl3Hg4
Alex-ID
agm003336014
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
588.07
ų
Cell a
6.7617
Å
Cell b
9.6517
Å
Cell c
9.6242
Å
α angle
90.00
°
β angle
110.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl3Hg4
K
4.00 · 22.2%
Tl
6.00 · 33.3%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.1288
eV/atom
Corrected total energy
-23.8117
eV
Raw total energy
-23.8117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
7.1846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

KHg2 Tl

Computed at

2022-01-29 16:47:35.465837

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: agm003336014).

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 agm003336014
data_agm003336014
_cell_length_a     6.76167
_cell_length_b     9.65172
_cell_length_c     9.62425
_cell_angle_alpha  90.00000
_cell_angle_beta   110.56582
_cell_angle_gamma  90.00000
_cell_volume       588.06670
_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 0.11217 0.58597 0.22434 1.00000
  K2 K 0.88783 0.41403 0.77566 1.00000
  K3 K 0.38783 0.08597 0.77566 1.00000
  K4 K 0.61217 0.91403 0.22434 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.53144 0.75000 0.56288 1.00000
  Tl4 Tl 0.96856 0.25000 0.43712 1.00000
  Tl5 Tl 0.46856 0.25000 0.43712 1.00000
  Tl6 Tl 0.03144 0.75000 0.56288 1.00000
  Hg1 Hg 0.70126 0.75000 0.90253 1.00000
  Hg2 Hg 0.79874 0.25000 0.09747 1.00000
  Hg3 Hg 0.29874 0.25000 0.09747 1.00000
  Hg4 Hg 0.20126 0.75000 0.90253 1.00000
  Hg5 Hg 0.17904 0.96800 0.35807 1.00000
  Hg6 Hg 0.82096 0.03200 0.64193 1.00000
  Hg7 Hg 0.32096 0.46800 0.64193 1.00000
  Hg8 Hg 0.67904 0.53200 0.35807 1.00000
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