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Ti6PdPb

Alexandria ALEX

Alex-ID: agm005805175 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ti6PdPb
Alex-ID
agm005805175
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
140.18
ų
Cell a
4.8287
Å
Cell b
5.7853
Å
Cell c
5.7853
Å
α angle
119.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6PdPb
Ti
6.00 · 75.0%
Pd
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.0976
eV/atom
Corrected total energy
-57.0513
eV
Raw total energy
-57.0513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
14.6975
Total magnetisation
-0.0117
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Ti12PdPb3 Ti3Pd

Computed at

2023-07-25 05:57:13.336606

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: agm005805175).

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 agm005805175
data_agm005805175
_cell_length_a     4.82870
_cell_length_b     5.78529
_cell_length_c     5.78529
_cell_angle_alpha  119.84464
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.18107
_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 0.08504 0.41718 1.00000
  Ti2 Ti 0.00000 0.58282 0.91496 1.00000
  Ti3 Ti 0.00000 0.58507 0.41493 1.00000
  Ti4 Ti 0.50000 0.41731 0.08483 1.00000
  Ti5 Ti 0.50000 0.91517 0.58269 1.00000
  Ti6 Ti 0.50000 0.91500 0.08500 1.00000
  Pd1 Pd 0.50000 0.41590 0.58410 1.00000
  Pb1 Pb 0.00000 0.08336 0.91664 1.00000
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