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Th8Au6Se

Alexandria ALEX

Alex-ID: agm072190332 · Space group: R-3 (#148)

Basic Information

Formula
Th8Au6Se
Alex-ID
agm072190332
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
424.79
ų
Cell a
7.8547
Å
Cell b
7.8547
Å
Cell c
7.8547
Å
α angle
71.80
°
β angle
71.80
°
γ angle
71.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Au6Se
Th
8.00 · 53.3%
Au
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.5938
eV/atom
Corrected total energy
-91.4413
eV
Raw total energy
-91.4413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Th2Au Th4AuSe3 ThAu

Computed at

2024-10-07 07:16:26.411521

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: agm072190332).

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 agm072190332
data_agm072190332
_cell_length_a     7.85471
_cell_length_b     7.85471
_cell_length_c     7.85471
_cell_angle_alpha  71.80332
_cell_angle_beta   71.80332
_cell_angle_gamma  71.80332
_cell_volume       424.78585
_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 0.28498 0.28498 0.28498 1.00000
  Th2 Th 0.71502 0.71502 0.71502 1.00000
  Th3 Th 0.84132 0.12129 0.35075 1.00000
  Th4 Th 0.35075 0.84132 0.12129 1.00000
  Th5 Th 0.12129 0.35075 0.84132 1.00000
  Th6 Th 0.15868 0.87871 0.64925 1.00000
  Th7 Th 0.64925 0.15868 0.87871 1.00000
  Th8 Th 0.87871 0.64925 0.15868 1.00000
  Au1 Au 0.09276 0.64922 0.44049 1.00000
  Au2 Au 0.44049 0.09276 0.64922 1.00000
  Au3 Au 0.64922 0.44049 0.09276 1.00000
  Au4 Au 0.90724 0.35078 0.55951 1.00000
  Au5 Au 0.55951 0.90724 0.35078 1.00000
  Au6 Au 0.35078 0.55951 0.90724 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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