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Th(TiSn3)2

Alexandria ALEX

Alex-ID: agm012987263 · Space group: P6/mmm (#191)

Basic Information

Formula
Th(TiSn3)2
Alex-ID
agm012987263
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
217.26
ų
Cell a
5.1908
Å
Cell b
5.1908
Å
Cell c
10.6792
Å
α angle
76.01
°
β angle
76.01
°
γ angle
120.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(TiSn3)2
Th
1.00 · 11.1%
Ti
2.00 · 22.2%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3254
eV/atom
Formation energy
-0.0464
eV/atom
Corrected total energy
-47.6470
eV
Raw total energy
-47.6470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
6.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3623_spg2

Decomposition

Ti2Sn3 ThSn3

Computed at

2024-06-28 00:50:14.687045

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: agm012987263).

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 agm012987263
data_agm012987263
_cell_length_a     5.19076
_cell_length_b     5.19076
_cell_length_c     10.67916
_cell_angle_alpha  76.01278
_cell_angle_beta   76.01278
_cell_angle_gamma  120.27345
_cell_volume       217.25927
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.64021 0.64021 0.85988 1.00000
  Ti2 Ti 0.35979 0.35979 0.14012 1.00000
  Sn1 Sn 0.85329 0.52088 0.31317 1.00000
  Sn2 Sn 0.47912 0.14671 0.68683 1.00000
  Sn3 Sn 0.14671 0.47912 0.68683 1.00000
  Sn4 Sn 0.83371 0.16629 0.00000 1.00000
  Sn5 Sn 0.52088 0.85329 0.31317 1.00000
  Sn6 Sn 0.16629 0.83371 0.00000 1.00000
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