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Ti3IrPt2

Alexandria ALEX

Alex-ID: agm033679160 · Space group: C2/m (#12)

Basic Information

Formula
Ti3IrPt2
Alex-ID
agm033679160
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.38
ų
Cell a
4.7402
Å
Cell b
4.7402
Å
Cell c
11.0445
Å
α angle
76.33
°
β angle
103.67
°
γ angle
129.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3IrPt2
Ti
6.00 · 50.0%
Ir
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.8677
eV/atom
Corrected total energy
-99.8563
eV
Raw total energy
-99.8563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
11.5064
Total magnetisation
-0.0081
μB

Additional Information

Prototype ID

AB2C3_2588_spg12

Decomposition

Ti5Ir4Pt TiPt

Computed at

2025-04-14 14:06:07

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: agm033679160).

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 agm033679160
data_agm033679160
_cell_length_a     4.74024
_cell_length_b     4.74024
_cell_length_c     11.04454
_cell_angle_alpha  76.33006
_cell_angle_beta   103.66994
_cell_angle_gamma  129.67638
_cell_volume       184.38106
_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 0.33434 0.66566 0.58333 1.00000
  Ti2 Ti 0.66826 0.33174 0.91424 1.00000
  Ti3 Ti 0.99687 0.00313 0.25224 1.00000
  Ti4 Ti 0.00313 0.99687 0.74776 1.00000
  Ti5 Ti 0.33174 0.66826 0.08576 1.00000
  Ti6 Ti 0.66566 0.33434 0.41667 1.00000
  Ir1 Ir 0.32975 0.67025 0.33345 1.00000
  Ir2 Ir 0.67025 0.32975 0.66655 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.33623 0.66377 0.83478 1.00000
  Pt3 Pt 0.66377 0.33623 0.16522 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
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