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TiCu4

Alexandria ALEX

Alex-ID: agm002190983 · Space group: I4/m (#87)

Basic Information

Formula
TiCu4
Alex-ID
agm002190983
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
63.73
ų
Cell a
3.7074
Å
Cell b
4.5411
Å
Cell c
4.5419
Å
α angle
80.52
°
β angle
65.95
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu4
Cu
4.00 · 80.0%
Ti
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.0304
eV/atom
Corrected total energy
-24.6865
eV
Raw total energy
-24.6865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
2.7905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Ti3Cu4 Cu

Computed at

2018-05-26 10:53:07

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: agm002190983).

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 agm002190983
data_agm002190983
_cell_length_a     3.70742
_cell_length_b     4.54108
_cell_length_c     4.54194
_cell_angle_alpha  80.52367
_cell_angle_beta   65.95020
_cell_angle_gamma  65.88172
_cell_volume       63.73274
_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
  Cu1 Cu 0.59866 0.20229 0.60018 1.00000
  Cu2 Cu 0.40135 0.79771 0.39982 1.00000
  Cu3 Cu 0.80128 0.60003 0.79748 1.00000
  Cu4 Cu 0.19872 0.39997 0.20252 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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