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Ti3(CrPt)2

Alexandria ALEX

Alex-ID: agm012014768 · Space group: Immm (#71)

Basic Information

Formula
Ti3(CrPt)2
Alex-ID
agm012014768
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
105.72
ų
Cell a
8.7304
Å
Cell b
8.7304
Å
Cell c
8.7304
Å
α angle
161.37
°
β angle
150.14
°
γ angle
35.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(CrPt)2
Ti
3.00 · 42.9%
Cr
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2327
eV/atom
Formation energy
-0.3410
eV/atom
Corrected total energy
-57.4944
eV
Raw total energy
-57.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
9.3918
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Ti3Pt Cr TiPt

Computed at

2024-07-20 01:08:47.950796

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: agm012014768).

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 agm012014768
data_agm012014768
_cell_length_a     8.73041
_cell_length_b     8.73041
_cell_length_c     8.73041
_cell_angle_alpha  161.37066
_cell_angle_beta   150.14358
_cell_angle_gamma  35.42445
_cell_volume       105.72146
_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 0.00000 0.50000 1.00000
  Ti2 Ti 0.80799 0.80799 0.00000 1.00000
  Ti3 Ti 0.19201 0.19201 0.00000 1.00000
  Cr1 Cr 0.94236 0.44236 0.50000 1.00000
  Cr2 Cr 0.05764 0.55764 0.50000 1.00000
  Pt1 Pt 0.35156 0.35156 0.00000 1.00000
  Pt2 Pt 0.64844 0.64844 0.00000 1.00000
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