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TaTi6Pd5

Alexandria ALEX

Alex-ID: agm006136277 · Space group: P2/m (#10)

Basic Information

Formula
TaTi6Pd5
Alex-ID
agm006136277
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
192.97
ų
Cell a
4.6219
Å
Cell b
6.1853
Å
Cell c
6.9889
Å
α angle
90.01
°
β angle
105.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi6Pd5
Ti
6.00 · 50.0%
Pd
5.00 · 41.7%
Ta
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.4250
eV/atom
Corrected total energy
-90.2859
eV
Raw total energy
-90.2859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.9818
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ti3Pd5 Ta7Pd Ti2Pd

Computed at

2023-09-10 23:41:49.869699

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: agm006136277).

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 agm006136277
data_agm006136277
_cell_length_a     4.62194
_cell_length_b     6.18529
_cell_length_c     6.98890
_cell_angle_alpha  90.00828
_cell_angle_beta   105.02684
_cell_angle_gamma  89.99064
_cell_volume       192.96683
_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 0.86408 0.75291 0.66528 1.00000
  Ti2 Ti 0.86413 0.24676 0.66527 1.00000
  Ti3 Ti 0.50003 0.24938 0.00003 1.00000
  Ti4 Ti 0.49997 0.75062 0.99997 1.00000
  Ti5 Ti 0.13587 0.75324 0.33473 1.00000
  Ti6 Ti 0.13592 0.24709 0.33472 1.00000
  Pd1 Pd 0.61896 0.50011 0.32480 1.00000
  Pd2 Pd 0.37849 0.99995 0.67250 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.62151 0.00005 0.32750 1.00000
  Pd5 Pd 0.38104 0.49989 0.67520 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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