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Ti2FeCu2

Alexandria ALEX

Alex-ID: agm012705910 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2FeCu2
Alex-ID
agm012705910
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
66.76
ų
Cell a
7.4079
Å
Cell b
7.4079
Å
Cell c
7.4079
Å
α angle
156.08
°
β angle
156.08
°
γ angle
34.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2FeCu2
Ti
2.00 · 40.0%
Fe
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.1817
eV/atom
Corrected total energy
-33.4808
eV
Raw total energy
-33.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
3.2062
Total magnetisation
0.1872
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

Ti3Cu4 TiFe Cu

Computed at

2025-04-16 18:28:33

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: agm012705910).

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 agm012705910
data_agm012705910
_cell_length_a     7.40786
_cell_length_b     7.40786
_cell_length_c     7.40786
_cell_angle_alpha  156.08055
_cell_angle_beta   156.08055
_cell_angle_gamma  34.08238
_cell_volume       66.76059
_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 0.60005 0.60005 0.00000 1.00000
  Ti2 Ti 0.39995 0.39995 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.79497 0.79497 0.00000 1.00000
  Cu2 Cu 0.20503 0.20503 0.00000 1.00000
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