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Ti2Pd5

Alexandria ALEX

Alex-ID: agm007823906 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Pd5
Alex-ID
agm007823906
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.06
ų
Cell a
4.8658
Å
Cell b
4.8658
Å
Cell c
6.3127
Å
α angle
82.73
°
β angle
82.73
°
γ angle
46.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Pd5
Ti
2.00 · 28.6%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.6104
eV/atom
Corrected total energy
-46.0270
eV
Raw total energy
-46.0270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
4.9346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_23_spg12

Decomposition

TiPd2 TiPd3

Computed at

2024-03-11 12:28:41.124191

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: agm007823906).

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 agm007823906
data_agm007823906
_cell_length_a     4.86580
_cell_length_b     4.86580
_cell_length_c     6.31265
_cell_angle_alpha  82.72504
_cell_angle_beta   82.72504
_cell_angle_gamma  46.31986
_cell_volume       107.05912
_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 0.07699 0.07699 0.77416 1.00000
  Ti2 Ti 0.92301 0.92301 0.22584 1.00000
  Pd1 Pd 0.36399 0.36399 0.92707 1.00000
  Pd2 Pd 0.63601 0.63601 0.07293 1.00000
  Pd3 Pd 0.21602 0.21602 0.35619 1.00000
  Pd4 Pd 0.50000 0.50000 0.50000 1.00000
  Pd5 Pd 0.78398 0.78398 0.64381 1.00000
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