Ti(CuPd2)6

Alexandria ALEX

Alex-ID: agm006118935 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

Ti(CuPd2)6

Alex-ID

agm006118935

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

274.32

Å³

Cell a

6.7364

Cell b

7.2155

Cell c

7.2155

α angle

69.22

β angle

71.87

γ angle

108.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti(CuPd2)6

1.00 · 5.3%

6.00 · 31.6%

12.00 · 63.2%

Energy & Stability

Energy above hull

0.0238

eV/atom

Formation energy

-0.1802

eV/atom

Corrected total energy

-98.5928

Raw total energy

-98.5928

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.8919

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

TiPd5 TiPd8 Cu7Pd5

Computed at

2023-08-30 01:35:37.611895

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: agm006118935).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006118935
data_agm006118935
_cell_length_a     6.73636
_cell_length_b     7.21550
_cell_length_c     7.21550
_cell_angle_alpha  69.22291
_cell_angle_beta   71.86851
_cell_angle_gamma  108.13148
_cell_volume       274.31574
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.42531 0.47331 0.21085 1.00000
  Cu2 Cu 0.04800 0.68416 0.52669 1.00000
  Cu3 Cu 0.36384 0.78915 0.68416 1.00000
  Cu4 Cu 0.57469 0.52669 0.78915 1.00000
  Cu5 Cu 0.95200 0.31584 0.47331 1.00000
  Cu6 Cu 0.63616 0.21085 0.31584 1.00000
  Pd1 Pd 0.52693 0.84502 0.26644 1.00000
  Pd2 Pd 0.68191 0.88853 0.84502 1.00000
  Pd3 Pd 0.79337 0.26644 0.88853 1.00000
  Pd4 Pd 0.47307 0.15498 0.73356 1.00000
  Pd5 Pd 0.31809 0.11147 0.15498 1.00000
  Pd6 Pd 0.20663 0.73356 0.11147 1.00000
  Pd7 Pd 0.26133 0.42519 0.62965 1.00000
  Pd8 Pd 0.10902 0.37035 0.05483 1.00000
  Pd9 Pd 0.16385 0.05483 0.57481 1.00000
  Pd10 Pd 0.73867 0.57481 0.37035 1.00000
  Pd11 Pd 0.89098 0.62965 0.94517 1.00000
  Pd12 Pd 0.83615 0.94517 0.42519 1.00000

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