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Ti2SnSe

Alexandria ALEX

Alex-ID: agm005103434 · Space group: R3m (#160)

Basic Information

Formula
Ti2SnSe
Alex-ID
agm005103434
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
77.59
ų
Cell a
3.6121
Å
Cell b
3.6121
Å
Cell c
7.1766
Å
α angle
75.42
°
β angle
75.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2SnSe
Ti
2.00 · 50.0%
Sn
1.00 · 25.0%
Se
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.5707
eV/atom
Corrected total energy
-25.5662
eV
Raw total energy
-25.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

Ti2Sn3 Ti6Sn5 TiSe

Computed at

2022-07-07 12:52:56.795254

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: agm005103434).

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 agm005103434
data_agm005103434
_cell_length_a     3.61213
_cell_length_b     3.61213
_cell_length_c     7.17655
_cell_angle_alpha  75.42411
_cell_angle_beta   75.42411
_cell_angle_gamma  60.00000
_cell_volume       77.59180
_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
  Ti1 Ti 0.07003 0.07003 0.78992 1.00000
  Ti2 Ti 0.26393 0.26393 0.20822 1.00000
  Sn1 Sn 0.49864 0.49864 0.50409 1.00000
  Se1 Se 0.66741 0.66741 0.99777 1.00000
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