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Th(AlAu3)4

Alexandria ALEX

Alex-ID: agm003590771 · Space group: Im-3 (#204)

Basic Information

Formula
Th(AlAu3)4
Alex-ID
agm003590771
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
355.95
ų
Cell a
7.7328
Å
Cell b
7.7328
Å
Cell c
7.7328
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(AlAu3)4
Th
1.00 · 5.9%
Al
4.00 · 23.5%
Au
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1982
eV/atom
Formation energy
-0.1959
eV/atom
Corrected total energy
-65.0640
eV
Raw total energy
-65.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Al3Au8 AlAu2 Th14Au51

Computed at

2022-04-03 23:29:54.275972

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: agm003590771).

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 agm003590771
data_agm003590771
_cell_length_a     7.73283
_cell_length_b     7.73283
_cell_length_c     7.73283
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       355.95310
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.84411 0.34061 0.18473 1.00000
  Au2 Au 0.34061 0.49650 0.15589 1.00000
  Au3 Au 0.81527 0.15589 0.65939 1.00000
  Au4 Au 0.34061 0.18473 0.84411 1.00000
  Au5 Au 0.18473 0.84411 0.34061 1.00000
  Au6 Au 0.65939 0.50350 0.84411 1.00000
  Au7 Au 0.49650 0.15589 0.34061 1.00000
  Au8 Au 0.50350 0.84411 0.65939 1.00000
  Au9 Au 0.65939 0.81527 0.15589 1.00000
  Au10 Au 0.84411 0.65939 0.50350 1.00000
  Au11 Au 0.15589 0.34061 0.49650 1.00000
  Au12 Au 0.15589 0.65939 0.81528 1.00000
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