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Li2Th(SiAu)2

Alexandria ALEX

Alex-ID: agm022569476 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Th(SiAu)2
Alex-ID
agm022569476
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.48
ų
Cell a
8.2571
Å
Cell b
8.2571
Å
Cell c
8.2571
Å
α angle
30.23
°
β angle
30.23
°
γ angle
30.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Th(SiAu)2
Li
2.00 · 28.6%
Th
1.00 · 14.3%
Si
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6198
eV/atom
Corrected total energy
-32.9897
eV
Raw total energy
-32.9897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_187_spg12

Decomposition

LiAu Li2SiAu Th3(Si2Au)2

Computed at

2024-12-08 14:47:28

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: agm022569476).

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 agm022569476
data_agm022569476
_cell_length_a     8.25714
_cell_length_b     8.25714
_cell_length_c     8.25714
_cell_angle_alpha  30.23395
_cell_angle_beta   30.23395
_cell_angle_gamma  30.23395
_cell_volume       126.47984
_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
  Li1 Li 0.85720 0.85720 0.85720 1.00000
  Li2 Li 0.14280 0.14280 0.14280 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25567 0.25567 0.25567 1.00000
  Si2 Si 0.74433 0.74433 0.74433 1.00000
  Au1 Au 0.42922 0.42922 0.42922 1.00000
  Au2 Au 0.57078 0.57078 0.57078 1.00000
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