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Th(SnAu)3

Alexandria ALEX

Alex-ID: agm005403847 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Th(SnAu)3
Alex-ID
agm005403847
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
410.79
ų
Cell a
7.4337
Å
Cell b
7.4337
Å
Cell c
7.4337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(SnAu)3
Au
6.00 · 42.9%
Sn
6.00 · 42.9%
Th
2.00 · 14.3%

Energy & Stability

Energy above hull
0.6152
eV/atom
Formation energy
0.1751
eV/atom
Corrected total energy
-56.0750
eV
Raw total energy
-56.0750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4596
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Sn2Au ThSnAu2

Computed at

2022-10-06 13:46:27

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: agm005403847).

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 agm005403847
data_agm005403847
_cell_length_a     7.43374
_cell_length_b     7.43374
_cell_length_c     7.43374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.79138
_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
  Au1 Au 0.00000 0.25000 0.50000 1.00000
  Au2 Au 0.00000 0.75000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.75000 1.00000
  Au4 Au 0.75000 0.50000 0.00000 1.00000
  Au5 Au 0.50000 0.00000 0.25000 1.00000
  Au6 Au 0.25000 0.50000 0.00000 1.00000
  Sn1 Sn 0.25000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.25000 1.00000
  Sn3 Sn 0.50000 0.75000 0.00000 1.00000
  Sn4 Sn 0.75000 0.00000 0.50000 1.00000
  Sn5 Sn 0.00000 0.50000 0.75000 1.00000
  Sn6 Sn 0.50000 0.25000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
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