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Th2Al8Si2Au5

Alexandria ALEX

Alex-ID: agm005265350 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th2Al8Si2Au5
Alex-ID
agm005265350
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
330.48
ų
Cell a
18.3240
Å
Cell b
18.3240
Å
Cell c
4.2605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al8Si2Au5
Th
2.00 · 11.8%
Al
8.00 · 47.1%
Si
2.00 · 11.8%
Au
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5765
eV/atom
Corrected total energy
-81.8430
eV
Raw total energy
-81.8430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

Th2Al8Si2Au5

Computed at

2023-05-07 11:15:56.048703

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: agm005265350).

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 agm005265350
data_agm005265350
_cell_length_a     18.32399
_cell_length_b     18.32399
_cell_length_c     4.26049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.64285
_cell_volume       330.48396
_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 0.70329 0.29671 0.50000 1.00000
  Th2 Th 0.29671 0.70329 0.50000 1.00000
  Al1 Al 0.62606 0.37394 0.00000 1.00000
  Al2 Al 0.37394 0.62606 0.00000 1.00000
  Al3 Al 0.87361 0.12639 0.50000 1.00000
  Al4 Al 0.12639 0.87361 0.50000 1.00000
  Al5 Al 0.95809 0.04191 0.50000 1.00000
  Al6 Al 0.04191 0.95809 0.50000 1.00000
  Al7 Al 0.54205 0.45795 0.00000 1.00000
  Al8 Al 0.45795 0.54205 0.00000 1.00000
  Si1 Si 0.76590 0.23410 0.00000 1.00000
  Si2 Si 0.23410 0.76590 0.00000 1.00000
  Au1 Au 0.83374 0.16626 0.00000 1.00000
  Au2 Au 0.16626 0.83374 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.58373 0.41627 0.50000 1.00000
  Au5 Au 0.41627 0.58373 0.50000 1.00000
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