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Th(AlAu)2

Alexandria ALEX

Alex-ID: agm039282938 · Space group: I4/mmm (#139)

Basic Information

Formula
Th(AlAu)2
Alex-ID
agm039282938
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.52
ų
Cell a
4.2713
Å
Cell b
4.2713
Å
Cell c
6.4307
Å
α angle
70.55
°
β angle
109.45
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(AlAu)2
Th
1.00 · 20.0%
Al
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.6662
eV/atom
Corrected total energy
-24.7991
eV
Raw total energy
-24.7991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0781
eV
DOS at Fermi level
2.6206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_419_spg12

Decomposition

Th(AlAu)2

Computed at

2025-04-16 19:22:14

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: agm039282938).

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 agm039282938
data_agm039282938
_cell_length_a     4.27128
_cell_length_b     4.27128
_cell_length_c     6.43073
_cell_angle_alpha  70.54727
_cell_angle_beta   109.45273
_cell_angle_gamma  90.11450
_cell_volume       103.52403
_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 0.50000 1.00000
  Al1 Al 0.24959 0.24959 0.00000 1.00000
  Al2 Al 0.75041 0.75041 0.00000 1.00000
  Au1 Au 0.37925 0.62075 0.25743 1.00000
  Au2 Au 0.62075 0.37925 0.74257 1.00000
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