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Tl12In2Hg5

Alexandria ALEX

Alex-ID: agm005643833 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl12In2Hg5
Alex-ID
agm005643833
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
572.49
ų
Cell a
8.5207
Å
Cell b
8.3832
Å
Cell c
8.3832
Å
α angle
81.25
°
β angle
78.90
°
γ angle
78.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12In2Hg5
Tl
12.00 · 63.2%
In
2.00 · 10.5%
Hg
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-35.0905
eV
Raw total energy
-35.0905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
7.9493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_36_spg12

Decomposition

Tl6In In Tl4Hg3

Computed at

2023-06-25 21:32:19.392954

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: agm005643833).

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 agm005643833
data_agm005643833
_cell_length_a     8.52067
_cell_length_b     8.38323
_cell_length_c     8.38323
_cell_angle_alpha  81.25389
_cell_angle_beta   78.89862
_cell_angle_gamma  78.89862
_cell_volume       572.49370
_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
  Tl1 Tl 0.10340 0.85904 0.85904 1.00000
  Tl2 Tl 0.80280 0.02846 0.60574 1.00000
  Tl3 Tl 0.80280 0.60574 0.02846 1.00000
  Tl4 Tl 0.39143 0.14393 0.64326 1.00000
  Tl5 Tl 0.39143 0.64326 0.14393 1.00000
  Tl6 Tl 0.70698 0.43259 0.43259 1.00000
  Tl7 Tl 0.29302 0.56741 0.56741 1.00000
  Tl8 Tl 0.60857 0.85607 0.35674 1.00000
  Tl9 Tl 0.60857 0.35674 0.85607 1.00000
  Tl10 Tl 0.19720 0.97154 0.39426 1.00000
  Tl11 Tl 0.19720 0.39426 0.97154 1.00000
  Tl12 Tl 0.89660 0.14096 0.14096 1.00000
  In1 In 1.00000 0.73332 0.26668 1.00000
  In2 In 0.00000 0.26668 0.73332 1.00000
  Hg1 Hg 0.49715 0.25323 0.25323 1.00000
  Hg2 Hg 0.10141 0.35609 0.35609 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.89859 0.64391 0.64391 1.00000
  Hg5 Hg 0.50285 0.74677 0.74677 1.00000
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