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K12Tl2Hg5

Alexandria ALEX

Alex-ID: agm005681397 · Space group: C2/m (#12)

Basic Information

Formula
K12Tl2Hg5
Alex-ID
agm005681397
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
866.33
ų
Cell a
9.5980
Å
Cell b
9.5980
Å
Cell c
9.9365
Å
α angle
78.42
°
β angle
78.42
°
γ angle
78.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Tl2Hg5
K
12.00 · 63.2%
Tl
2.00 · 10.5%
Hg
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-21.9492
eV
Raw total energy
-21.9492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
10.6395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_36_spg12

Decomposition

K5Hg3 K3Hg K10Tl7

Computed at

2023-06-25 20:18:43.370785

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: agm005681397).

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 agm005681397
data_agm005681397
_cell_length_a     9.59796
_cell_length_b     9.59796
_cell_length_c     9.93647
_cell_angle_alpha  78.41640
_cell_angle_beta   78.41640
_cell_angle_gamma  78.51154
_cell_volume       866.33256
_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 0.90538 0.90538 0.18441 1.00000
  K2 K 0.98856 0.65709 0.82322 1.00000
  K3 K 0.65709 0.98856 0.82322 1.00000
  K4 K 0.17030 0.60805 0.39727 1.00000
  K5 K 0.60805 0.17030 0.39727 1.00000
  K6 K 0.38758 0.38758 0.78753 1.00000
  K7 K 0.61242 0.61242 0.21247 1.00000
  K8 K 0.82970 0.39195 0.60273 1.00000
  K9 K 0.39195 0.82970 0.60273 1.00000
  K10 K 0.01144 0.34291 0.17678 1.00000
  K11 K 0.34291 0.01144 0.17678 1.00000
  K12 K 0.09462 0.09462 0.81559 1.00000
  Tl1 Tl 0.69973 0.30027 0.00000 1.00000
  Tl2 Tl 0.30027 0.69973 1.00000 1.00000
  Hg1 Hg 0.21942 0.21942 0.45746 1.00000
  Hg2 Hg 0.37993 0.37993 0.15738 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.62007 0.62007 0.84262 1.00000
  Hg5 Hg 0.78058 0.78058 0.54254 1.00000
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