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TiCuPt3

Alexandria ALEX

Alex-ID: agm003713331 · Space group: Cmcm (#63)

Basic Information

Formula
TiCuPt3
Alex-ID
agm003713331
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
166.03
ų
Cell a
4.5214
Å
Cell b
6.3972
Å
Cell c
6.3972
Å
α angle
116.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCuPt3
Ti
2.00 · 20.0%
Cu
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4713
eV/atom
Formation energy
-0.1972
eV/atom
Corrected total energy
-62.6099
eV
Raw total energy
-62.6099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
5.8252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6967_spg63

Decomposition

TiPt3 Cu

Computed at

2022-05-02 03:05:40.577129

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: agm003713331).

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 agm003713331
data_agm003713331
_cell_length_a     4.52145
_cell_length_b     6.39720
_cell_length_c     6.39720
_cell_angle_alpha  116.19683
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.02971
_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 0.25000 0.35952 0.64048 1.00000
  Ti2 Ti 0.75000 0.64048 0.35952 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.79544 0.20456 1.00000
  Pt2 Pt 0.75000 0.20456 0.79544 1.00000
  Pt3 Pt 0.25000 0.78553 0.61161 1.00000
  Pt4 Pt 0.75000 0.21447 0.38839 1.00000
  Pt5 Pt 0.25000 0.38839 0.21447 1.00000
  Pt6 Pt 0.75000 0.61161 0.78553 1.00000
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