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Ti6Nb2Pd

Alexandria ALEX

Alex-ID: agm005707956 · Space group: P-1 (#2)

Basic Information

Formula
Ti6Nb2Pd
Alex-ID
agm005707956
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.80
ų
Cell a
9.6531
Å
Cell b
9.6826
Å
Cell c
13.2930
Å
α angle
31.11
°
β angle
31.99
°
γ angle
32.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Nb2Pd
Ti
12.00 · 66.7%
Nb
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.1042
eV/atom
Corrected total energy
-147.2788
eV
Raw total energy
-147.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
27.0926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3437_spg2

Decomposition

Ti2Nb2Pd Ti

Computed at

2023-07-10 12:41:05.972628

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: agm005707956).

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 agm005707956
data_agm005707956
_cell_length_a     9.65307
_cell_length_b     9.68263
_cell_length_c     13.29300
_cell_angle_alpha  31.11455
_cell_angle_beta   31.99033
_cell_angle_gamma  32.22247
_cell_volume       305.80285
_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 0.73224 0.64666 0.41808 1.00000
  Ti2 Ti 0.24072 0.49106 0.91318 1.00000
  Ti3 Ti 0.26776 0.35334 0.58192 1.00000
  Ti4 Ti 0.75928 0.50894 0.08682 1.00000
  Ti5 Ti 0.75787 0.41782 0.74334 1.00000
  Ti6 Ti 0.74798 0.07949 0.75989 1.00000
  Ti7 Ti 0.24213 0.58218 0.25666 1.00000
  Ti8 Ti 0.25202 0.92051 0.24011 1.00000
  Ti9 Ti 0.76047 0.19620 0.07694 1.00000
  Ti10 Ti 0.76259 0.30993 0.41434 1.00000
  Ti11 Ti 0.23953 0.80380 0.92306 1.00000
  Ti12 Ti 0.23741 0.69007 0.58566 1.00000
  Nb1 Nb 0.72914 0.87651 0.09116 1.00000
  Nb2 Nb 0.25285 0.25418 0.24603 1.00000
  Nb3 Nb 0.27086 0.12349 0.90884 1.00000
  Nb4 Nb 0.74715 0.74582 0.75397 1.00000
  Pd1 Pd 0.76397 0.96389 0.41195 1.00000
  Pd2 Pd 0.23603 0.03611 0.58805 1.00000
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