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Th6Tl3Au

Alexandria ALEX

Alex-ID: agm003580486 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Th6Tl3Au
Alex-ID
agm003580486
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
614.89
ų
Cell a
5.4670
Å
Cell b
9.4550
Å
Cell c
11.8956
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Tl3Au
Th
12.00 · 60.0%
Tl
6.00 · 30.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-0.0344
eV/atom
Corrected total energy
-110.5085
eV
Raw total energy
-110.5085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
28.3209
Total magnetisation
0.0208
μB

Additional Information

Prototype ID

AB3C6_295_spg58

Decomposition

Th2TlAu2 ThTl Th

Computed at

2022-03-28 02:37:32.492400

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: agm003580486).

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 agm003580486
data_agm003580486
_cell_length_a     5.46697
_cell_length_b     9.45501
_cell_length_c     11.89564
_cell_angle_alpha  90.00049
_cell_angle_beta   89.99071
_cell_angle_gamma  89.99988
_cell_volume       614.88928
_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 0.50050 0.16391 0.92080 1.00000
  Th2 Th 0.50033 0.16932 0.58076 1.00000
  Th3 Th 0.50229 0.49985 0.26078 1.00000
  Th4 Th 0.49771 0.50015 0.73922 1.00000
  Th5 Th 0.49967 0.83068 0.41924 1.00000
  Th6 Th 0.49950 0.83609 0.07920 1.00000
  Th7 Th 0.00049 0.33609 0.42080 1.00000
  Th8 Th 0.00033 0.33067 0.08076 1.00000
  Th9 Th 0.00228 0.00015 0.76079 1.00000
  Th10 Th 0.99772 0.99985 0.23921 1.00000
  Th11 Th 0.99967 0.66933 0.91924 1.00000
  Th12 Th 0.99951 0.66391 0.57920 1.00000
  Tl1 Tl 0.50210 0.83396 0.74509 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.49790 0.16604 0.25491 1.00000
  Tl4 Tl 0.00211 0.66604 0.24508 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.99789 0.33396 0.75492 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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