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TiPb

Alexandria ALEX

Alex-ID: agm004453076 · Space group: P6_3/m (#176)

Basic Information

Formula
TiPb
Alex-ID
agm004453076
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
296.30
ų
Cell a
7.8046
Å
Cell b
7.8046
Å
Cell c
5.6170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPb
Ti
6.00 · 50.0%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3618
eV/atom
Formation energy
0.3186
eV/atom
Corrected total energy
-65.7964
eV
Raw total energy
-65.7963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1081
eV
DOS at Fermi level
12.3315
Total magnetisation
-0.0030
μB

Additional Information

Prototype ID

AB_2164_spg176

Decomposition

Ti3Pb Pb

Computed at

2022-05-31 12:08:16.158930

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: agm004453076).

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 agm004453076
data_agm004453076
_cell_length_a     7.80458
_cell_length_b     7.80458
_cell_length_c     5.61697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       296.30011
_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 0.54695 0.85947 0.25000 1.00000
  Ti2 Ti 0.68748 0.54695 0.75000 1.00000
  Ti3 Ti 0.14053 0.68748 0.25000 1.00000
  Ti4 Ti 0.45305 0.14053 0.75000 1.00000
  Ti5 Ti 0.31252 0.45305 0.25000 1.00000
  Ti6 Ti 0.85947 0.31252 0.75000 1.00000
  Pb1 Pb 0.87800 0.24773 0.25000 1.00000
  Pb2 Pb 0.63027 0.87800 0.75000 1.00000
  Pb3 Pb 0.75227 0.63027 0.25000 1.00000
  Pb4 Pb 0.12200 0.75227 0.75000 1.00000
  Pb5 Pb 0.36973 0.12200 0.25000 1.00000
  Pb6 Pb 0.24773 0.36973 0.75000 1.00000
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