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ThTi3Sn2

Alexandria ALEX

Alex-ID: agm072016582 · Space group: P6/mmm (#191)

Basic Information

Formula
ThTi3Sn2
Alex-ID
agm072016582
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
136.11
ų
Cell a
5.8722
Å
Cell b
5.8722
Å
Cell c
4.5580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTi3Sn2
Th
1.00 · 16.7%
Ti
3.00 · 50.0%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.2340
eV/atom
Corrected total energy
-40.5169
eV
Raw total energy
-40.5169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2803
Total magnetisation
1.9414
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

Ti2Sn Ti3Sn Th5Sn4

Computed at

2024-09-13 13:47:19.204671

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: agm072016582).

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 agm072016582
data_agm072016582
_cell_length_a     5.87222
_cell_length_b     5.87222
_cell_length_c     4.55795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       136.11475
_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 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.66667 0.33333 0.00000 1.00000
  Sn2 Sn 0.33333 0.66667 0.00000 1.00000
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