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Th3Al8Au3

Alexandria ALEX

Alex-ID: agm005688401 · Space group: C2/m (#12)

Basic Information

Formula
Th3Al8Au3
Alex-ID
agm005688401
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.43
ų
Cell a
4.4555
Å
Cell b
8.5745
Å
Cell c
8.3614
Å
α angle
71.41
°
β angle
74.55
°
γ angle
74.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al8Au3
Th
3.00 · 21.4%
Al
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.5118
eV/atom
Corrected total energy
-69.2290
eV
Raw total energy
-69.2290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

ThAl3Au Th2Al5Au3 ThAl2

Computed at

2023-06-29 09:25:32.546394

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: agm005688401).

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 agm005688401
data_agm005688401
_cell_length_a     4.45555
_cell_length_b     8.57447
_cell_length_c     8.36145
_cell_angle_alpha  71.40959
_cell_angle_beta   74.54782
_cell_angle_gamma  74.94092
_cell_volume       286.43178
_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 0.30721 0.68991 0.69568 1.00000
  Th2 Th 0.69279 0.31009 0.30432 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13750 0.13701 0.58800 1.00000
  Al2 Al 0.86250 0.86299 0.41200 1.00000
  Al3 Al 0.86109 0.41769 0.86014 1.00000
  Al4 Al 0.13891 0.58231 0.13986 1.00000
  Al5 Al 0.49513 0.71598 0.29376 1.00000
  Al6 Al 0.50487 0.28402 0.70624 1.00000
  Al7 Al 0.33750 0.03940 0.28561 1.00000
  Al8 Al 0.66250 0.96060 0.71439 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.66025 0.69742 0.98208 1.00000
  Au3 Au 0.33975 0.30258 0.01792 1.00000
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