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ThTiSn

Alexandria ALEX

Alex-ID: agm005688609 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ThTiSn
Alex-ID
agm005688609
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.49
ų
Cell a
4.3814
Å
Cell b
4.3814
Å
Cell c
8.6718
Å
α angle
104.63
°
β angle
104.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTiSn
Th
2.00 · 33.3%
Ti
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.3649
eV/atom
Corrected total energy
-40.8296
eV
Raw total energy
-40.8296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.2477
Total magnetisation
2.9079
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ti3Sn Th5Sn4 Ti

Computed at

2023-06-18 13:20:29.189805

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: agm005688609).

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 agm005688609
data_agm005688609
_cell_length_a     4.38143
_cell_length_b     4.38143
_cell_length_c     8.67180
_cell_angle_alpha  104.63288
_cell_angle_beta   104.63293
_cell_angle_gamma  90.00000
_cell_volume       155.48501
_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 0.67160 0.67160 0.34320 1.00000
  Th2 Th 0.32840 0.32840 0.65680 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.12079 0.12079 0.24159 1.00000
  Sn2 Sn 0.87921 0.87921 0.75841 1.00000
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