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TiPd3

Alexandria ALEX

Alex-ID: agm005285718 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TiPd3
Alex-ID
agm005285718
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
242.30
ų
Cell a
5.5540
Å
Cell b
5.5540
Å
Cell c
9.0700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPd3
Ti
4.00 · 25.0%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6397
eV/atom
Corrected total energy
-104.1293
eV
Raw total energy
-104.1293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
3.3128
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

TiPd3

Computed at

2023-05-07 10:52:25.446370

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: agm005285718).

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 agm005285718
data_agm005285718
_cell_length_a     5.55401
_cell_length_b     5.55401
_cell_length_c     9.07005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.29970
_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 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.33333 0.66667 0.25000 1.00000
  Ti4 Ti 0.66667 0.33333 0.75000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.50000 0.00000 0.00000 1.00000
  Pd6 Pd 0.00000 0.50000 0.00000 1.00000
  Pd7 Pd 0.83379 0.66758 0.25000 1.00000
  Pd8 Pd 0.33242 0.16621 0.25000 1.00000
  Pd9 Pd 0.83379 0.16621 0.25000 1.00000
  Pd10 Pd 0.16621 0.33242 0.75000 1.00000
  Pd11 Pd 0.66758 0.83379 0.75000 1.00000
  Pd12 Pd 0.16621 0.83379 0.75000 1.00000
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