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Ti2ReSn

Alexandria ALEX

Alex-ID: agm002897752 · Space group: I-42d (#122)

Basic Information

Formula
Ti2ReSn
Alex-ID
agm002897752
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
152.46
ų
Cell a
7.4478
Å
Cell b
7.4478
Å
Cell c
5.9404
Å
α angle
51.18
°
β angle
51.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2ReSn
Re
2.00 · 25.0%
Sn
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6827
eV/atom
Formation energy
0.2881
eV/atom
Corrected total energy
-62.1765
eV
Raw total energy
-62.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TiRe Ti6Sn5 Ti2Re3

Computed at

2016-12-17 02:53:00

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: agm002897752).

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 agm002897752
data_agm002897752
_cell_length_a     7.44776
_cell_length_b     7.44776
_cell_length_c     5.94043
_cell_angle_alpha  51.18040
_cell_angle_beta   51.18040
_cell_angle_gamma  90.00000
_cell_volume       152.45610
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.67478 0.12500 0.25000 1.00000
  Ti2 Ti 0.07522 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.32522 0.75000 1.00000
  Ti4 Ti 0.87500 0.92478 0.75000 1.00000
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