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K2TlHgBi2

Alexandria ALEX

Alex-ID: agm004750996 · Space group: Ibam (#72)

Basic Information

Formula
K2TlHgBi2
Alex-ID
agm004750996
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
451.12
ų
Cell a
7.4750
Å
Cell b
7.4298
Å
Cell c
9.6823
Å
α angle
112.56
°
β angle
112.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlHgBi2
K
4.00 · 33.3%
Tl
2.00 · 16.7%
Hg
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.2515
eV/atom
Corrected total energy
-28.4045
eV
Raw total energy
-28.4045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
3.7153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_274_spg72

Decomposition

KTl2Bi K4HgBi2 K2Hg3Bi KBi2

Computed at

2022-07-11 23:21:19.058216

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: agm004750996).

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 agm004750996
data_agm004750996
_cell_length_a     7.47501
_cell_length_b     7.42984
_cell_length_c     9.68228
_cell_angle_alpha  112.56195
_cell_angle_beta   112.70674
_cell_angle_gamma  90.00000
_cell_volume       451.11519
_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 0.66047 0.90595 0.32095 1.00000
  K2 K 0.16047 0.41500 0.32095 1.00000
  K3 K 0.83953 0.58500 0.67905 1.00000
  K4 K 0.33953 0.09405 0.67905 1.00000
  Tl1 Tl 0.25000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.50000 0.00000 1.00000
  Hg2 Hg 0.25000 0.50000 0.00000 1.00000
  Bi1 Bi 0.39168 0.63244 0.78336 1.00000
  Bi2 Bi 0.60832 0.36756 0.21664 1.00000
  Bi3 Bi 0.10832 0.84908 0.21664 1.00000
  Bi4 Bi 0.89168 0.15092 0.78336 1.00000
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