Navigation

HEAS Data Platform · Materials Science Database

Ti3Pb

Alexandria ALEX

Alex-ID: agm010154726 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ti3Pb
Alex-ID
agm010154726
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
297.36
ų
Cell a
5.9651
Å
Cell b
5.9651
Å
Cell c
9.6498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Pb
Ti
12.00 · 75.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.0466
eV/atom
Corrected total energy
-110.3181
eV
Raw total energy
-110.3181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.9888
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Ti3Pb

Computed at

2025-04-06 14:14:52

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: agm010154726).

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 agm010154726
data_agm010154726
_cell_length_a     5.96505
_cell_length_b     5.96505
_cell_length_c     9.64983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       297.35743
_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 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  Ti5 Ti 0.50000 0.50000 0.50000 1.00000
  Ti6 Ti 0.00000 0.50000 0.50000 1.00000
  Ti7 Ti 0.82670 0.65340 0.25000 1.00000
  Ti8 Ti 0.17330 0.34660 0.75000 1.00000
  Ti9 Ti 0.34660 0.17330 0.25000 1.00000
  Ti10 Ti 0.82670 0.17330 0.25000 1.00000
  Ti11 Ti 0.17330 0.82670 0.75000 1.00000
  Ti12 Ti 0.65340 0.82670 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.33333 0.66667 0.25000 1.00000
  Pb4 Pb 0.66667 0.33333 0.75000 1.00000
Get direct link