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K3Tl2Hg9

Alexandria ALEX

Alex-ID: agm005606409 · Space group: Immm (#71)

Basic Information

Formula
K3Tl2Hg9
Alex-ID
agm005606409
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
439.97
ų
Cell a
5.4088
Å
Cell b
9.7937
Å
Cell c
9.7937
Å
α angle
63.74
°
β angle
73.97
°
γ angle
73.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl2Hg9
K
3.00 · 21.4%
Tl
2.00 · 14.3%
Hg
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.1570
eV/atom
Corrected total energy
-13.4860
eV
Raw total energy
-13.4860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

K2Hg7 KHg2 Tl

Computed at

2023-06-14 05:23:23.838184

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: agm005606409).

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 agm005606409
data_agm005606409
_cell_length_a     5.40883
_cell_length_b     9.79373
_cell_length_c     9.79373
_cell_angle_alpha  63.73897
_cell_angle_beta   73.97021
_cell_angle_gamma  73.97021
_cell_volume       439.97157
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.71316 0.28684 0.28684 1.00000
  K3 K 0.28684 0.71316 0.71316 1.00000
  Tl1 Tl 0.50000 0.32342 0.67658 1.00000
  Tl2 Tl 0.50000 0.67658 0.32342 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.66364 0.98157 0.69116 1.00000
  Hg3 Hg 0.33636 0.01843 0.30884 1.00000
  Hg4 Hg 0.66364 0.69116 0.98157 1.00000
  Hg5 Hg 0.33636 0.30884 0.01843 1.00000
  Hg6 Hg 0.85699 0.84996 0.43606 1.00000
  Hg7 Hg 0.14301 0.15004 0.56394 1.00000
  Hg8 Hg 0.85699 0.43606 0.84996 1.00000
  Hg9 Hg 0.14301 0.56394 0.15004 1.00000
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