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Th8AuC6

Alexandria ALEX

Alex-ID: agm003701092 · Space group: R-3 (#148)

Basic Information

Formula
Th8AuC6
Alex-ID
agm003701092
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
351.02
ų
Cell a
7.0564
Å
Cell b
7.0564
Å
Cell c
7.0564
Å
α angle
91.44
°
β angle
91.44
°
γ angle
91.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8AuC6
Th
8.00 · 53.3%
Au
1.00 · 6.7%
C
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2727
eV/atom
Formation energy
-0.0794
eV/atom
Corrected total energy
-119.1913
eV
Raw total energy
-119.1913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3360
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

Th2C3 Th6C5 Th7AuC5

Computed at

2022-04-13 10:42:23.554669

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: agm003701092).

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 agm003701092
data_agm003701092
_cell_length_a     7.05641
_cell_length_b     7.05641
_cell_length_c     7.05641
_cell_angle_alpha  91.44343
_cell_angle_beta   91.44343
_cell_angle_gamma  91.44343
_cell_volume       351.01912
_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 0.74132 0.74132 0.74132 1.00000
  Th2 Th 0.25868 0.25868 0.25868 1.00000
  Th3 Th 0.60925 0.85579 0.29114 1.00000
  Th4 Th 0.85579 0.29114 0.60925 1.00000
  Th5 Th 0.29114 0.60925 0.85579 1.00000
  Th6 Th 0.39075 0.14421 0.70886 1.00000
  Th7 Th 0.14421 0.70886 0.39075 1.00000
  Th8 Th 0.70886 0.39075 0.14421 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  C1 C 0.60828 0.43080 0.81536 1.00000
  C2 C 0.43080 0.81536 0.60828 1.00000
  C3 C 0.81536 0.60828 0.43080 1.00000
  C4 C 0.39172 0.56920 0.18464 1.00000
  C5 C 0.56920 0.18464 0.39172 1.00000
  C6 C 0.18464 0.39172 0.56920 1.00000
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