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TlHg19

Alexandria ALEX

Alex-ID: agm067317364 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TlHg19
Alex-ID
agm067317364
Elements
2
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
578.77
ų
Cell a
8.4579
Å
Cell b
8.4579
Å
Cell c
8.4579
Å
α angle
99.21
°
β angle
99.21
°
γ angle
99.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg19
Tl
1.00 · 5.0%
Hg
19.00 · 95.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
0.0568
eV/atom
Corrected total energy
-8.0889
eV
Raw total energy
-8.0889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB19_6_spg166

Decomposition

Tl4Hg3 Hg

Computed at

2025-01-18 04:48:44

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: agm067317364).

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 agm067317364
data_agm067317364
_cell_length_a     8.45793
_cell_length_b     8.45793
_cell_length_c     8.45793
_cell_angle_alpha  99.20702
_cell_angle_beta   99.20702
_cell_angle_gamma  99.20702
_cell_volume       578.76819
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.26491 0.00003 0.73481 1.00000
  Hg2 Hg 0.26519 0.73509 0.99997 1.00000
  Hg3 Hg 0.16408 0.60581 0.60620 1.00000
  Hg4 Hg 0.39380 0.83592 0.39419 1.00000
  Hg5 Hg 0.99997 0.26519 0.73509 1.00000
  Hg6 Hg 0.39419 0.39380 0.83592 1.00000
  Hg7 Hg 0.60581 0.60620 0.16408 1.00000
  Hg8 Hg 0.00003 0.73481 0.26491 1.00000
  Hg9 Hg 0.60620 0.16408 0.60581 1.00000
  Hg10 Hg 0.83592 0.39419 0.39380 1.00000
  Hg11 Hg 0.73481 0.26491 0.00003 1.00000
  Hg12 Hg 0.73509 0.99997 0.26519 1.00000
  Hg13 Hg 0.58693 0.84510 0.84508 1.00000
  Hg14 Hg 0.15492 0.41307 0.15490 1.00000
  Hg15 Hg 0.15490 0.15492 0.41307 1.00000
  Hg16 Hg 0.50000 0.50000 0.50000 1.00000
  Hg17 Hg 0.84510 0.84508 0.58693 1.00000
  Hg18 Hg 0.84508 0.58693 0.84510 1.00000
  Hg19 Hg 0.41307 0.15490 0.15492 1.00000
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