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Ti2Al5Cu

Alexandria ALEX

Alex-ID: agm038166344 · Space group: Pbam (#55)

Basic Information

Formula
Ti2Al5Cu
Alex-ID
agm038166344
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
242.69
ų
Cell a
3.9552
Å
Cell b
5.5479
Å
Cell c
11.0598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al5Cu
Ti
4.00 · 25.0%
Al
10.00 · 62.5%
Cu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4205
eV/atom
Corrected total energy
-84.0825
eV
Raw total energy
-84.0825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0888
eV
DOS at Fermi level
5.0783
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Ti2Al5Cu

Computed at

2024-09-13 11:17:45.227392

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: agm038166344).

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 agm038166344
data_agm038166344
_cell_length_a     3.95524
_cell_length_b     5.54793
_cell_length_c     11.05983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.69064
_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 0.00000 0.77307 0.63133 1.00000
  Ti2 Ti 0.00000 0.22693 0.36867 1.00000
  Ti3 Ti 0.00000 0.72693 0.13133 1.00000
  Ti4 Ti 0.00000 0.27307 0.86867 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.01724 0.75654 1.00000
  Al4 Al 0.50000 0.98276 0.24346 1.00000
  Al5 Al 0.50000 0.48276 0.25654 1.00000
  Al6 Al 0.50000 0.51724 0.74346 1.00000
  Al7 Al 0.00000 0.77505 0.88392 1.00000
  Al8 Al 0.00000 0.22495 0.11608 1.00000
  Al9 Al 0.00000 0.72495 0.38392 1.00000
  Al10 Al 0.00000 0.27505 0.61608 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
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