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Ti5Cu2

Alexandria ALEX

Alex-ID: agm005259592 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ti5Cu2
Alex-ID
agm005259592
Elements
2
Sites
28
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
448.43
ų
Cell a
2.8821
Å
Cell b
13.7122
Å
Cell c
11.3468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Cu2
Ti
20.00 · 71.4%
Cu
8.00 · 28.6%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
0.0687
eV/atom
Corrected total energy
-189.2530
eV
Raw total energy
-189.2530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
28.0948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_472_spg55

Decomposition

Ti2Cu Ti

Computed at

2023-05-12 17:40:48.896866

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: agm005259592).

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 agm005259592
data_agm005259592
_cell_length_a     2.88212
_cell_length_b     13.71216
_cell_length_c     11.34683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.42851
_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 0.50000 0.59645 0.98413 1.00000
  Ti2 Ti 0.50000 0.40355 0.01587 1.00000
  Ti3 Ti 0.50000 0.09645 0.51587 1.00000
  Ti4 Ti 0.50000 0.90355 0.48413 1.00000
  Ti5 Ti 0.50000 0.59909 0.63185 1.00000
  Ti6 Ti 0.50000 0.40091 0.36815 1.00000
  Ti7 Ti 0.50000 0.09909 0.86815 1.00000
  Ti8 Ti 0.50000 0.90091 0.13185 1.00000
  Ti9 Ti 0.00000 0.00017 0.68905 1.00000
  Ti10 Ti 0.00000 0.99983 0.31095 1.00000
  Ti11 Ti 0.00000 0.50017 0.81095 1.00000
  Ti12 Ti 0.00000 0.49983 0.18905 1.00000
  Ti13 Ti 0.00000 0.70683 0.81671 1.00000
  Ti14 Ti 0.00000 0.29317 0.18329 1.00000
  Ti15 Ti 0.00000 0.20683 0.68329 1.00000
  Ti16 Ti 0.00000 0.79317 0.31671 1.00000
  Ti17 Ti 0.00000 0.91846 0.90989 1.00000
  Ti18 Ti 0.00000 0.08154 0.09011 1.00000
  Ti19 Ti 0.00000 0.41846 0.59011 1.00000
  Ti20 Ti 0.00000 0.58154 0.40989 1.00000
  Cu1 Cu 0.00000 0.74770 0.54943 1.00000
  Cu2 Cu 0.00000 0.25230 0.45057 1.00000
  Cu3 Cu 0.00000 0.24770 0.95057 1.00000
  Cu4 Cu 0.00000 0.75230 0.04943 1.00000
  Cu5 Cu 0.50000 0.83326 0.70731 1.00000
  Cu6 Cu 0.50000 0.16674 0.29269 1.00000
  Cu7 Cu 0.50000 0.33326 0.79269 1.00000
  Cu8 Cu 0.50000 0.66674 0.20731 1.00000
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