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K4Tl5Hg2

Alexandria ALEX

Alex-ID: agm005682652 · Space group: P2/m (#10)

Basic Information

Formula
K4Tl5Hg2
Alex-ID
agm005682652
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
423.45
ų
Cell a
5.6319
Å
Cell b
7.8792
Å
Cell c
9.6186
Å
α angle
97.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Tl5Hg2
K
4.00 · 36.4%
Tl
5.00 · 45.5%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.0842
eV/atom
Corrected total energy
-17.8883
eV
Raw total energy
-17.8883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_421_spg10

Decomposition

K2Tl3Hg KTlHg K8Tl11

Computed at

2023-06-21 19:23:28.535880

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: agm005682652).

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 agm005682652
data_agm005682652
_cell_length_a     5.63193
_cell_length_b     7.87923
_cell_length_c     9.61863
_cell_angle_alpha  97.21217
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.45262
_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 0.50000 0.23812 0.40744 1.00000
  K2 K 0.50000 0.77095 0.12548 1.00000
  K3 K 0.50000 0.76188 0.59256 1.00000
  K4 K 0.50000 0.22905 0.87452 1.00000
  Tl1 Tl 0.00000 0.47498 0.66630 1.00000
  Tl2 Tl 0.00000 0.84663 0.87560 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.15337 0.12440 1.00000
  Tl5 Tl 0.00000 0.52502 0.33370 1.00000
  Hg1 Hg 0.00000 0.91403 0.35060 1.00000
  Hg2 Hg 0.00000 0.08597 0.64940 1.00000
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