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Th2In8Si2Au5

Alexandria ALEX

Alex-ID: agm009265359 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th2In8Si2Au5
Alex-ID
agm009265359
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
396.44
ų
Cell a
19.8776
Å
Cell b
19.8776
Å
Cell c
4.4326
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2In8Si2Au5
Th
2.00 · 11.8%
In
8.00 · 47.1%
Si
2.00 · 11.8%
Au
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.3466
eV/atom
Corrected total energy
-70.1273
eV
Raw total energy
-70.1273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

ThInAu2 ThIn3 In2Au Th3(Si2Au)2

Computed at

2024-03-18 07:41:53.724534

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: agm009265359).

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 agm009265359
data_agm009265359
_cell_length_a     19.87755
_cell_length_b     19.87755
_cell_length_c     4.43259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.91737
_cell_volume       396.43865
_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 0.70900 0.29100 0.50000 1.00000
  Th2 Th 0.29100 0.70900 0.50000 1.00000
  In1 In 0.63391 0.36609 0.00000 1.00000
  In2 In 0.36609 0.63391 0.00000 1.00000
  In3 In 0.86666 0.13334 0.50000 1.00000
  In4 In 0.13334 0.86666 0.50000 1.00000
  In5 In 0.95488 0.04512 0.50000 1.00000
  In6 In 0.04512 0.95488 0.50000 1.00000
  In7 In 0.54364 0.45636 0.00000 1.00000
  In8 In 0.45636 0.54364 0.00000 1.00000
  Si1 Si 0.76195 0.23805 0.00000 1.00000
  Si2 Si 0.23805 0.76195 0.00000 1.00000
  Au1 Au 0.82287 0.17713 0.00000 1.00000
  Au2 Au 0.17713 0.82287 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.58849 0.41151 0.50000 1.00000
  Au5 Au 0.41151 0.58849 0.50000 1.00000
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