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Th2Al3Au5

Alexandria ALEX

Alex-ID: agm003346641 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Th2Al3Au5
Alex-ID
agm003346641
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
416.76
ų
Cell a
6.2416
Å
Cell b
8.7751
Å
Cell c
8.7751
Å
α angle
76.60
°
β angle
69.17
°
γ angle
69.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al3Au5
Th
4.00 · 20.0%
Al
6.00 · 30.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.6316
eV/atom
Corrected total energy
-97.5680
eV
Raw total energy
-97.5680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0572
eV
DOS at Fermi level
12.9112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

Th2(AlAu3)3 Th14Au51 Th(AlAu)2

Computed at

2022-01-30 08:12:40.900817

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: agm003346641).

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 agm003346641
data_agm003346641
_cell_length_a     6.24157
_cell_length_b     8.77509
_cell_length_c     8.77509
_cell_angle_alpha  76.59738
_cell_angle_beta   69.16724
_cell_angle_gamma  69.16724
_cell_volume       416.76440
_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 0.13256 0.59764 0.13723 1.00000
  Th2 Th 0.63256 0.13723 0.59764 1.00000
  Th3 Th 0.86744 0.40236 0.86277 1.00000
  Th4 Th 0.36744 0.86277 0.40236 1.00000
  Al1 Al 0.36790 0.51552 0.74868 1.00000
  Al2 Al 0.86790 0.74868 0.51552 1.00000
  Al3 Al 0.63210 0.48448 0.25132 1.00000
  Al4 Al 0.13210 0.25132 0.48448 1.00000
  Al5 Al 0.25000 0.00000 0.00000 1.00000
  Al6 Al 0.75000 0.00000 0.00000 1.00000
  Au1 Au 0.39912 0.25833 0.94342 1.00000
  Au2 Au 0.89912 0.94342 0.25833 1.00000
  Au3 Au 0.60088 0.74167 0.05658 1.00000
  Au4 Au 0.10088 0.05658 0.74167 1.00000
  Au5 Au 0.48547 0.76453 0.76453 1.00000
  Au6 Au 0.51453 0.23547 0.23547 1.00000
  Au7 Au 0.75000 0.50000 0.50000 1.00000
  Au8 Au 0.25000 0.50000 0.50000 1.00000
  Au9 Au 0.01453 0.23547 0.23547 1.00000
  Au10 Au 0.98547 0.76453 0.76453 1.00000
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