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TiPb

Alexandria ALEX

Alex-ID: agm004453072 · Space group: I-43m (#217)

Basic Information

Formula
TiPb
Alex-ID
agm004453072
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
629.83
ų
Cell a
8.5718
Å
Cell b
8.5718
Å
Cell c
8.5718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPb
Ti
8.00 · 50.0%
Pb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.7477
eV/atom
Formation energy
0.7046
eV/atom
Corrected total energy
-81.5530
eV
Raw total energy
-81.5530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1009
Total magnetisation
4.8122
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Ti3Pb Pb

Computed at

2022-05-30 13:39:58.520915

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: agm004453072).

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 agm004453072
data_agm004453072
_cell_length_a     8.57183
_cell_length_b     8.57183
_cell_length_c     8.57183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       629.82702
_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 0.11185 0.11185 0.11185 1.00000
  Ti2 Ti 0.11185 0.88815 0.88815 1.00000
  Ti3 Ti 0.88815 0.11185 0.88815 1.00000
  Ti4 Ti 0.88815 0.88815 0.11185 1.00000
  Ti5 Ti 0.61185 0.61185 0.61185 1.00000
  Ti6 Ti 0.61185 0.38815 0.38815 1.00000
  Ti7 Ti 0.38815 0.61185 0.38815 1.00000
  Ti8 Ti 0.38815 0.38815 0.61185 1.00000
  Pb1 Pb 0.29795 0.29795 0.29795 1.00000
  Pb2 Pb 0.29795 0.70205 0.70205 1.00000
  Pb3 Pb 0.70205 0.29795 0.70205 1.00000
  Pb4 Pb 0.70205 0.70205 0.29795 1.00000
  Pb5 Pb 0.79795 0.79795 0.79795 1.00000
  Pb6 Pb 0.79795 0.20205 0.20205 1.00000
  Pb7 Pb 0.20205 0.79795 0.20205 1.00000
  Pb8 Pb 0.20205 0.20205 0.79795 1.00000
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