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Th5Tl2Hg

Alexandria ALEX

Alex-ID: agm003474571 · Space group: Cmcm (#63)

Basic Information

Formula
Th5Tl2Hg
Alex-ID
agm003474571
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
495.38
ų
Cell a
5.8389
Å
Cell b
6.8276
Å
Cell c
13.7463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Tl2Hg
Th
10.00 · 62.5%
Tl
4.00 · 25.0%
Hg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2359
eV/atom
Formation energy
0.1129
eV/atom
Corrected total energy
-82.6042
eV
Raw total energy
-82.6042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
19.8309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_418_spg63

Decomposition

ThTl Th ThHg

Computed at

2022-02-20 18:50:47.117316

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: agm003474571).

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 agm003474571
data_agm003474571
_cell_length_a     5.83887
_cell_length_b     6.82758
_cell_length_c     13.74628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.31499
_cell_volume       495.37624
_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 0.91862 0.83724 0.89159 1.00000
  Th2 Th 0.91862 0.83724 0.60841 1.00000
  Th3 Th 0.38070 0.76139 0.47660 1.00000
  Th4 Th 0.38070 0.76139 0.02340 1.00000
  Th5 Th 0.56468 0.12935 0.25000 1.00000
  Th6 Th 0.43532 0.87065 0.75000 1.00000
  Th7 Th 0.61930 0.23861 0.52340 1.00000
  Th8 Th 0.61930 0.23861 0.97660 1.00000
  Th9 Th 0.08138 0.16276 0.10841 1.00000
  Th10 Th 0.08138 0.16276 0.39159 1.00000
  Tl1 Tl 0.81401 0.62802 0.36412 1.00000
  Tl2 Tl 0.81401 0.62802 0.13588 1.00000
  Tl3 Tl 0.18599 0.37198 0.63588 1.00000
  Tl4 Tl 0.18599 0.37198 0.86412 1.00000
  Hg1 Hg 0.70454 0.40909 0.75000 1.00000
  Hg2 Hg 0.29546 0.59091 0.25000 1.00000
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