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Ti(Cu3Pd)2

Alexandria ALEX

Alex-ID: agm005690500 · Space group: C2/m (#12)

Basic Information

Formula
Ti(Cu3Pd)2
Alex-ID
agm005690500
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.09
ų
Cell a
2.8344
Å
Cell b
6.7361
Å
Cell c
7.2917
Å
α angle
62.49
°
β angle
84.82
°
γ angle
78.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(Cu3Pd)2
Ti
1.00 · 11.1%
Cu
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-0.0431
eV/atom
Corrected total energy
-43.6279
eV
Raw total energy
-43.6279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

TiCuPd2 Cu

Computed at

2023-07-09 19:43:39.591093

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: agm005690500).

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 agm005690500
data_agm005690500
_cell_length_a     2.83438
_cell_length_b     6.73613
_cell_length_c     7.29172
_cell_angle_alpha  62.49005
_cell_angle_beta   84.81848
_cell_angle_gamma  78.72490
_cell_volume       121.09465
_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 0.15712 0.82258 0.68061 1.00000
  Cu2 Cu 0.84288 0.17742 0.31939 1.00000
  Cu3 Cu 0.33161 0.34385 0.00000 1.00000
  Cu4 Cu 0.15712 0.50319 0.31939 1.00000
  Cu5 Cu 0.84288 0.49681 0.68061 1.00000
  Cu6 Cu 0.66839 0.65615 1.00000 1.00000
  Pd1 Pd 0.50000 0.83224 0.33551 1.00000
  Pd2 Pd 0.50000 0.16776 0.66449 1.00000
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