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Ti3Sn3Ir2

Alexandria ALEX

Alex-ID: agm009619086 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Sn3Ir2
Alex-ID
agm009619086
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.92
ų
Cell a
5.9291
Å
Cell b
5.9291
Å
Cell c
17.2735
Å
α angle
77.95
°
β angle
77.95
°
γ angle
30.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Sn3Ir2
Ti
6.00 · 37.5%
Sn
6.00 · 37.5%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1567
eV/atom
Formation energy
-0.3711
eV/atom
Corrected total energy
-112.7684
eV
Raw total energy
-112.7684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0887
eV
DOS at Fermi level
10.5962
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C3_292_spg12

Decomposition

Ti2Sn3 Sn4Ir TiIr

Computed at

2024-04-06 15:03:40

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: agm009619086).

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 agm009619086
data_agm009619086
_cell_length_a     5.92905
_cell_length_b     5.92905
_cell_length_c     17.27349
_cell_angle_alpha  77.95296
_cell_angle_beta   77.95296
_cell_angle_gamma  30.16562
_cell_volume       297.91799
_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 0.85761 0.85761 0.60409 1.00000
  Ti2 Ti 0.97640 0.97640 0.13771 1.00000
  Ti3 Ti 0.02360 0.02360 0.86229 1.00000
  Ti4 Ti 0.14239 0.14239 0.39591 1.00000
  Ti5 Ti 0.73823 0.73823 0.78393 1.00000
  Ti6 Ti 0.26177 0.26177 0.21607 1.00000
  Sn1 Sn 0.61092 0.61092 0.54681 1.00000
  Sn2 Sn 0.35955 0.35955 0.03312 1.00000
  Sn3 Sn 0.64045 0.64045 0.96688 1.00000
  Sn4 Sn 0.38908 0.38908 0.45319 1.00000
  Sn5 Sn 0.46451 0.46451 0.72311 1.00000
  Sn6 Sn 0.53549 0.53549 0.27689 1.00000
  Ir1 Ir 0.66848 0.66848 0.12012 1.00000
  Ir2 Ir 0.17884 0.17884 0.68143 1.00000
  Ir3 Ir 0.82116 0.82116 0.31857 1.00000
  Ir4 Ir 0.33152 0.33152 0.87988 1.00000
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