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Ti3(SnRh)2

Alexandria ALEX

Alex-ID: agm009920856 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(SnRh)2
Alex-ID
agm009920856
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.63
ų
Cell a
4.8568
Å
Cell b
4.8568
Å
Cell c
6.7987
Å
α angle
81.37
°
β angle
81.37
°
γ angle
48.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(SnRh)2
Ti
3.00 · 42.9%
Sn
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.5107
eV/atom
Corrected total energy
-49.9682
eV
Raw total energy
-49.9681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0746
eV
DOS at Fermi level
4.7955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

TiSnRh Ti6Sn5 TiRh

Computed at

2024-04-06 15:03:50

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: agm009920856).

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 agm009920856
data_agm009920856
_cell_length_a     4.85684
_cell_length_b     4.85684
_cell_length_c     6.79869
_cell_angle_alpha  81.36663
_cell_angle_beta   81.36663
_cell_angle_gamma  48.58378
_cell_volume       118.62548
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.36258 0.36258 0.44428 1.00000
  Ti3 Ti 0.63742 0.63742 0.55572 1.00000
  Sn1 Sn 0.08779 0.08779 0.26401 1.00000
  Sn2 Sn 0.91221 0.91221 0.73599 1.00000
  Rh1 Rh 0.20014 0.20014 0.85299 1.00000
  Rh2 Rh 0.79986 0.79986 0.14701 1.00000
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