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Th6Tl5Hg

Alexandria ALEX

Alex-ID: agm006138249 · Space group: Cmmm (#65)

Basic Information

Formula
Th6Tl5Hg
Alex-ID
agm006138249
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
346.84
ų
Cell a
4.9889
Å
Cell b
9.2897
Å
Cell c
7.9065
Å
α angle
90.00
°
β angle
71.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Tl5Hg
Tl
5.00 · 41.7%
Hg
1.00 · 8.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.1462
eV/atom
Corrected total energy
-58.4815
eV
Raw total energy
-58.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

ThTl ThHg

Computed at

2023-09-17 05:19:57.016491

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: agm006138249).

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 agm006138249
data_agm006138249
_cell_length_a     4.98885
_cell_length_b     9.28970
_cell_length_c     7.90653
_cell_angle_alpha  90.00037
_cell_angle_beta   71.18350
_cell_angle_gamma  90.00050
_cell_volume       346.84445
_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 0.66681 0.50000 0.66637 1.00000
  Tl2 Tl 0.33360 1.00000 0.33231 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66640 0.00000 0.66769 1.00000
  Tl5 Tl 0.33319 0.50000 0.33363 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.83388 0.75121 0.33210 1.00000
  Th2 Th 0.83388 0.24879 0.33210 1.00000
  Th3 Th 0.50000 0.24713 0.99999 1.00000
  Th4 Th 0.50000 0.75287 0.00001 1.00000
  Th5 Th 0.16612 0.75121 0.66790 1.00000
  Th6 Th 0.16612 0.24879 0.66790 1.00000
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