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Ti2FeCuPt4

Alexandria ALEX

Alex-ID: agm030303535 · Space group: C2/m (#12)

Basic Information

Formula
Ti2FeCuPt4
Alex-ID
agm030303535
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.94
ų
Cell a
4.7112
Å
Cell b
4.7112
Å
Cell c
7.8376
Å
α angle
65.54
°
β angle
114.46
°
γ angle
130.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2FeCuPt4
Ti
2.00 · 25.0%
Fe
1.00 · 12.5%
Cu
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.6867
eV/atom
Corrected total energy
-58.2584
eV
Raw total energy
-58.2583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.8257
Total magnetisation
2.2699
μB

Additional Information

Prototype ID

ABC2D4_22_spg12

Decomposition

TiFePt2 TiCuPt2

Computed at

2025-07-01 12:35:49

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: agm030303535).

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 agm030303535
data_agm030303535
_cell_length_a     4.71119
_cell_length_b     4.71119
_cell_length_c     7.83760
_cell_angle_alpha  65.53766
_cell_angle_beta   114.46234
_cell_angle_gamma  130.97759
_cell_volume       116.94319
_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 0.50107 0.49893 0.74704 1.00000
  Ti2 Ti 0.49893 0.50107 0.25296 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.24999 0.75001 0.87387 1.00000
  Pt2 Pt 0.25048 0.74952 0.37686 1.00000
  Pt3 Pt 0.74952 0.25048 0.62314 1.00000
  Pt4 Pt 0.75001 0.24999 0.12613 1.00000
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