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Ti(PdAu2)4

Alexandria ALEX

Alex-ID: agm097635177 · Space group: Amm2 (#38)

Basic Information

Formula
Ti(PdAu2)4
Alex-ID
agm097635177
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
231.19
ų
Cell a
2.9604
Å
Cell b
9.5463
Å
Cell c
9.3968
Å
α angle
60.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(PdAu2)4
Ti
1.00 · 7.7%
Pd
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
-0.0560
eV/atom
Corrected total energy
-55.6130
eV
Raw total energy
-55.6130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
7.6994
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

PdAu17 TiPd4Au3 TiPd2Au

Computed at

2025-06-22 17:54:02

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: agm097635177).

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 agm097635177
data_agm097635177
_cell_length_a     2.96041
_cell_length_b     9.54634
_cell_length_c     9.39683
_cell_angle_alpha  60.52245
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00348
_cell_volume       231.18703
_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 0.57639 0.93165 0.03417 1.00000
  Pd1 Pd 0.07680 0.18559 0.90723 1.00000
  Pd2 Pd 0.07697 0.42295 0.03875 1.00000
  Pd3 Pd 0.07697 0.42296 0.53827 1.00000
  Pd4 Pd 0.07694 0.07795 0.46105 1.00000
  Au1 Au 0.57695 0.11371 0.19146 1.00000
  Au2 Au 0.07679 0.64968 0.17515 1.00000
  Au3 Au 0.07715 0.76231 0.61883 1.00000
  Au4 Au 0.57695 0.11372 0.69486 1.00000
  Au5 Au 0.57710 0.74416 0.37345 1.00000
  Au6 Au 0.57691 0.35726 0.32136 1.00000
  Au7 Au 0.57697 0.47394 0.76302 1.00000
  Au8 Au 0.57710 0.74413 0.88238 1.00000
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