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Ti2PdAu6

Alexandria ALEX

Alex-ID: agm005671018 · Space group: C2/m (#12)

Basic Information

Formula
Ti2PdAu6
Alex-ID
agm005671018
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.56
ų
Cell a
3.9778
Å
Cell b
6.5666
Å
Cell c
6.5977
Å
α angle
108.88
°
β angle
107.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2PdAu6
Ti
2.00 · 22.2%
Pd
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.2945
eV/atom
Corrected total energy
-43.2969
eV
Raw total energy
-43.2969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.2842
Total magnetisation
1.3201
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

TiPdAu TiAu4 TiPd2Au

Computed at

2023-07-09 19:14:16.106995

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: agm005671018).

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 agm005671018
data_agm005671018
_cell_length_a     3.97775
_cell_length_b     6.56656
_cell_length_c     6.59767
_cell_angle_alpha  108.88212
_cell_angle_beta   107.54481
_cell_angle_gamma  90.00000
_cell_volume       154.56122
_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 0.94301 0.17092 0.88602 1.00000
  Ti2 Ti 0.05699 0.82908 0.11398 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.39542 0.83719 0.79084 1.00000
  Au2 Au 0.60458 0.16281 0.20916 1.00000
  Au3 Au 0.71850 0.83500 0.43700 1.00000
  Au4 Au 0.15915 0.49675 0.31829 1.00000
  Au5 Au 0.28150 0.16500 0.56300 1.00000
  Au6 Au 0.84085 0.50325 0.68171 1.00000
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