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Ti3Nb2Pb

Alexandria ALEX

Alex-ID: agm035299158 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3Nb2Pb
Alex-ID
agm035299158
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
110.28
ų
Cell a
7.0239
Å
Cell b
7.0239
Å
Cell c
4.5848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb2Pb
Ti
3.00 · 50.0%
Nb
2.00 · 33.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.0428
eV/atom
Corrected total energy
-47.7894
eV
Raw total energy
-47.7894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
7.3772
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

TiNb7 Ti2NbPb Ti

Computed at

2025-04-13 17:53:46

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: agm035299158).

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 agm035299158
data_agm035299158
_cell_length_a     7.02392
_cell_length_b     7.02392
_cell_length_c     4.58481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.82112
_cell_volume       110.27790
_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 0.17216 0.82784 0.00000 1.00000
  Ti2 Ti 0.82784 0.17216 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.32906 0.67094 0.50000 1.00000
  Nb2 Nb 0.67094 0.32906 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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