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Th3TlHg5

Alexandria ALEX

Alex-ID: agm005976012 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Th3TlHg5
Alex-ID
agm005976012
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
484.58
ų
Cell a
6.5911
Å
Cell b
9.2133
Å
Cell c
9.2140
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3TlHg5
Th
6.00 · 33.3%
Tl
2.00 · 11.1%
Hg
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.1766
eV/atom
Corrected total energy
-56.0547
eV
Raw total energy
-56.0547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Th2TlHg2 ThHg2 Th2Tl5Hg

Computed at

2023-08-05 20:53:49.974478

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: agm005976012).

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 agm005976012
data_agm005976012
_cell_length_a     6.59114
_cell_length_b     9.21332
_cell_length_c     9.21398
_cell_angle_alpha  119.99763
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.57893
_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
  Th1 Th 0.75000 0.33840 0.33838 1.00000
  Th2 Th 0.75000 0.00002 0.66162 1.00000
  Th3 Th 0.75000 0.66160 0.00000 1.00000
  Th4 Th 0.25000 0.66160 0.66162 1.00000
  Th5 Th 0.25000 0.99998 0.33838 1.00000
  Th6 Th 0.25000 0.33840 1.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.66667 0.33333 1.00000
  Hg2 Hg 0.50000 0.33333 0.66667 1.00000
  Hg3 Hg 0.00000 0.33333 0.66667 1.00000
  Hg4 Hg 0.50000 0.66667 0.33333 1.00000
  Hg5 Hg 0.75000 0.66858 0.66857 1.00000
  Hg6 Hg 0.75000 0.00000 0.33143 1.00000
  Hg7 Hg 0.75000 0.33138 1.00000 1.00000
  Hg8 Hg 0.25000 0.33142 0.33143 1.00000
  Hg9 Hg 0.25000 1.00000 0.66857 1.00000
  Hg10 Hg 0.25000 0.66862 0.00000 1.00000
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