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Ti2Pd4Au3

Alexandria ALEX

Alex-ID: agm003340503 · Space group: C2/c (#15)

Basic Information

Formula
Ti2Pd4Au3
Alex-ID
agm003340503
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
302.27
ų
Cell a
5.2777
Å
Cell b
7.7375
Å
Cell c
7.7375
Å
α angle
82.00
°
β angle
78.75
°
γ angle
78.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Pd4Au3
Ti
4.00 · 22.2%
Pd
8.00 · 44.4%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.3309
eV/atom
Corrected total energy
-98.7436
eV
Raw total energy
-98.7436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.0638
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B3C4_279_spg15

Decomposition

TiPd2Au Au

Computed at

2022-01-30 05:54:28.000367

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: agm003340503).

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 agm003340503
data_agm003340503
_cell_length_a     5.27773
_cell_length_b     7.73749
_cell_length_c     7.73749
_cell_angle_alpha  82.00260
_cell_angle_beta   78.75258
_cell_angle_gamma  78.75258
_cell_volume       302.26814
_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 0.60819 0.19020 0.38334 1.00000
  Ti2 Ti 0.89181 0.61666 0.80980 1.00000
  Ti3 Ti 0.39181 0.80980 0.61666 1.00000
  Ti4 Ti 0.10819 0.38334 0.19020 1.00000
  Pd1 Pd 0.51116 0.87435 0.30204 1.00000
  Pd2 Pd 0.98884 0.69796 0.12565 1.00000
  Pd3 Pd 0.48884 0.12565 0.69796 1.00000
  Pd4 Pd 0.01116 0.30204 0.87435 1.00000
  Pd5 Pd 0.09767 0.15750 0.49063 1.00000
  Pd6 Pd 0.40233 0.50937 0.84250 1.00000
  Pd7 Pd 0.90233 0.84250 0.50937 1.00000
  Pd8 Pd 0.59767 0.49063 0.15750 1.00000
  Au1 Au 0.04225 0.04322 0.17318 1.00000
  Au2 Au 0.45775 0.82682 0.95678 1.00000
  Au3 Au 0.95775 0.95678 0.82682 1.00000
  Au4 Au 0.54225 0.17318 0.04322 1.00000
  Au5 Au 0.25000 0.49033 0.50967 1.00000
  Au6 Au 0.75000 0.50967 0.49033 1.00000
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