Navigation

HEAS Data Platform · Materials Science Database

Th2Ga8Si2Au5

Alexandria ALEX

Alex-ID: agm009264757 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th2Ga8Si2Au5
Alex-ID
agm009264757
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
343.35
ų
Cell a
18.4807
Å
Cell b
18.4807
Å
Cell c
4.3176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ga8Si2Au5
Th
2.00 · 11.8%
Ga
8.00 · 47.1%
Si
2.00 · 11.8%
Au
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.4249
eV/atom
Corrected total energy
-73.5350
eV
Raw total energy
-73.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

Th2Ga4Si2Au3 Ga2Au

Computed at

2024-12-12 03:01:49

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: agm009264757).

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 agm009264757
data_agm009264757
_cell_length_a     18.48073
_cell_length_b     18.48073
_cell_length_c     4.31761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.53568
_cell_volume       343.35188
_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 0.70423 0.29577 0.50000 1.00000
  Th2 Th 0.29577 0.70423 0.50000 1.00000
  Ga1 Ga 0.62796 0.37204 0.00000 1.00000
  Ga2 Ga 0.37204 0.62796 0.00000 1.00000
  Ga3 Ga 0.87177 0.12823 0.50000 1.00000
  Ga4 Ga 0.12823 0.87177 0.50000 1.00000
  Ga5 Ga 0.95717 0.04283 0.50000 1.00000
  Ga6 Ga 0.04283 0.95717 0.50000 1.00000
  Ga7 Ga 0.54252 0.45748 0.00000 1.00000
  Ga8 Ga 0.45748 0.54252 0.00000 1.00000
  Si1 Si 0.76472 0.23528 0.00000 1.00000
  Si2 Si 0.23528 0.76472 0.00000 1.00000
  Au1 Au 0.83082 0.16918 0.00000 1.00000
  Au2 Au 0.16918 0.83082 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.58501 0.41499 0.50000 1.00000
  Au5 Au 0.41499 0.58501 0.50000 1.00000
Get direct link