Navigation

HEAS Data Platform · Materials Science Database

TiAlCu4

Alexandria ALEX

Alex-ID: agm002197828 · Space group: F-43m (#216)

Basic Information

Formula
TiAlCu4
Alex-ID
agm002197828
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
76.50
ų
Cell a
4.7655
Å
Cell b
4.7655
Å
Cell c
4.7655
Å
α angle
59.98
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAlCu4
Al
1.00 · 16.7%
Cu
4.00 · 66.7%
Ti
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.0579
eV/atom
Corrected total energy
-28.6274
eV
Raw total energy
-28.6274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7241
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

TiAlCu2 Cu

Computed at

2018-06-26 21:18:41

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: agm002197828).

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 agm002197828
data_agm002197828
_cell_length_a     4.76546
_cell_length_b     4.76554
_cell_length_c     4.76552
_cell_angle_alpha  59.98407
_cell_angle_beta   59.98420
_cell_angle_gamma  59.98384
_cell_volume       76.49884
_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
  Al1 Al 0.24999 0.24999 0.24999 1.00000
  Cu1 Cu 0.12481 0.62507 0.62507 1.00000
  Cu2 Cu 0.62507 0.12481 0.62507 1.00000
  Cu3 Cu 0.62507 0.62506 0.62506 1.00000
  Cu4 Cu 0.62507 0.62507 0.12481 1.00000
  Ti1 Ti 0.00001 0.00001 0.00001 1.00000
Get direct link