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Ti2Cu6Pd

Alexandria ALEX

Alex-ID: agm003487166 · Space group: P6/mmm (#191)

Basic Information

Formula
Ti2Cu6Pd
Alex-ID
agm003487166
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
121.06
ų
Cell a
2.5899
Å
Cell b
7.3407
Å
Cell c
7.7950
Å
α angle
118.09
°
β angle
70.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Cu6Pd
Ti
2.00 · 22.2%
Cu
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-0.0072
eV/atom
Corrected total energy
-46.0067
eV
Raw total energy
-46.0067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Ti3Cu4 TiCuPd Cu

Computed at

2022-03-11 01:48:28.812051

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: agm003487166).

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 agm003487166
data_agm003487166
_cell_length_a     2.58993
_cell_length_b     7.34073
_cell_length_c     7.79504
_cell_angle_alpha  118.09008
_cell_angle_beta   70.54025
_cell_angle_gamma  90.00000
_cell_volume       121.06230
_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 0.66713 0.66650 0.33299 1.00000
  Ti2 Ti 0.33287 0.33350 0.66701 1.00000
  Cu1 Cu 0.16859 0.33184 0.33184 1.00000
  Cu2 Cu 0.83141 0.99999 0.66816 1.00000
  Cu3 Cu 0.83141 0.66816 0.66816 1.00000
  Cu4 Cu 0.50000 0.33172 0.00000 1.00000
  Cu5 Cu 0.16859 0.00001 0.33184 1.00000
  Cu6 Cu 0.50000 0.66828 1.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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