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Ti5Pd7

Alexandria ALEX

Alex-ID: agm003293133 · Space group: C2/m (#12)

Basic Information

Formula
Ti5Pd7
Alex-ID
agm003293133
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.24
ų
Cell a
2.8376
Å
Cell b
7.1373
Å
Cell c
9.7447
Å
α angle
92.42
°
β angle
90.00
°
γ angle
101.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Pd7
Ti
5.00 · 41.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
-0.4148
eV/atom
Corrected total energy
-80.8015
eV
Raw total energy
-80.8015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
12.3059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_117_spg12

Decomposition

Ti3Pd5 Ti2Pd

Computed at

2022-01-17 07:42:56.240588

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: agm003293133).

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 agm003293133
data_agm003293133
_cell_length_a     2.83757
_cell_length_b     7.13734
_cell_length_c     9.74466
_cell_angle_alpha  92.42012
_cell_angle_beta   90.00000
_cell_angle_gamma  101.46582
_cell_volume       193.23751
_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 0.13256 0.26512 0.37003 1.00000
  Ti2 Ti 0.86744 0.73488 0.62997 1.00000
  Ti3 Ti 0.31504 0.63007 0.13434 1.00000
  Ti4 Ti 0.68496 0.36993 0.86566 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.20835 0.41670 0.61991 1.00000
  Pd2 Pd 0.79165 0.58330 0.38009 1.00000
  Pd3 Pd 0.96281 0.92562 0.24883 1.00000
  Pd4 Pd 0.03719 0.07438 0.75117 1.00000
  Pd5 Pd 0.64599 0.29198 0.13402 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
  Pd7 Pd 0.35401 0.70802 0.86598 1.00000
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