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Th3Al7Au4

Alexandria ALEX

Alex-ID: agm005702576 · Space group: C2/m (#12)

Basic Information

Formula
Th3Al7Au4
Alex-ID
agm005702576
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.25
ų
Cell a
4.4042
Å
Cell b
8.4399
Å
Cell c
8.5875
Å
α angle
71.05
°
β angle
75.14
°
γ angle
74.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al7Au4
Th
3.00 · 21.4%
Al
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.6111
eV/atom
Corrected total energy
-70.1504
eV
Raw total energy
-70.1504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

ThAl2Au Th2Al5Au3

Computed at

2023-06-29 15:55:58.689105

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: agm005702576).

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 agm005702576
data_agm005702576
_cell_length_a     4.40417
_cell_length_b     8.43995
_cell_length_c     8.58751
_cell_angle_alpha  71.05312
_cell_angle_beta   75.14173
_cell_angle_gamma  74.87579
_cell_volume       286.25390
_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 0.31607 0.18832 0.17954 1.00000
  Th2 Th 0.68393 0.81168 0.82046 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.32722 0.81032 0.53523 1.00000
  Al2 Al 0.50157 0.21320 0.78365 1.00000
  Al3 Al 0.84926 0.37927 0.92221 1.00000
  Al4 Al 0.67278 0.18968 0.46477 1.00000
  Al5 Al 0.15074 0.62073 0.07779 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.49843 0.78680 0.21635 1.00000
  Au1 Au 0.65656 0.47076 0.21612 1.00000
  Au2 Au 0.34344 0.52924 0.78388 1.00000
  Au3 Au 0.86754 0.90655 0.35838 1.00000
  Au4 Au 0.13246 0.09345 0.64162 1.00000
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