Navigation

HEAS Data Platform · Materials Science Database

Ti2CrCu2

Alexandria ALEX

Alex-ID: agm015220176 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2CrCu2
Alex-ID
agm015220176
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
68.46
ų
Cell a
7.5010
Å
Cell b
7.5010
Å
Cell c
7.5010
Å
α angle
156.24
°
β angle
156.24
°
γ angle
33.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CrCu2
Ti
2.00 · 40.0%
Cr
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.0902
eV/atom
Corrected total energy
-34.1840
eV
Raw total energy
-34.1840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
4.0375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Ti3Cu4 TiCr2

Computed at

2025-04-14 13:21:28

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: agm015220176).

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 agm015220176
data_agm015220176
_cell_length_a     7.50104
_cell_length_b     7.50104
_cell_length_c     7.50104
_cell_angle_alpha  156.23671
_cell_angle_beta   156.23671
_cell_angle_gamma  33.85644
_cell_volume       68.46357
_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 0.09956 0.09956 0.00000 1.00000
  Ti2 Ti 0.90044 0.90044 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.70496 0.70496 0.00000 1.00000
  Cu2 Cu 0.29504 0.29504 0.00000 1.00000
Get direct link