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Ti4Nb5Pb2

Alexandria ALEX

Alex-ID: agm005676233 · Space group: P-1 (#2)

Basic Information

Formula
Ti4Nb5Pb2
Alex-ID
agm005676233
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
209.79
ų
Cell a
3.0011
Å
Cell b
7.3561
Å
Cell c
11.8826
Å
α angle
60.61
°
β angle
99.30
°
γ angle
76.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Nb5Pb2
Ti
4.00 · 36.4%
Nb
5.00 · 45.5%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-88.6129
eV
Raw total energy
-88.6129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_613_spg12

Decomposition

TiNb17 Ti2NbPb Pb

Computed at

2023-06-24 11:20:53.994022

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: agm005676233).

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 agm005676233
data_agm005676233
_cell_length_a     3.00109
_cell_length_b     7.35615
_cell_length_c     11.88257
_cell_angle_alpha  60.60659
_cell_angle_beta   99.30485
_cell_angle_gamma  76.32740
_cell_volume       209.79145
_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 0.70996 0.05488 0.37732 1.00000
  Ti2 Ti 0.10231 0.22688 0.10197 1.00000
  Ti3 Ti 0.29004 0.94512 0.62268 1.00000
  Ti4 Ti 0.89769 0.77312 0.89803 1.00000
  Nb1 Nb 0.87004 0.18767 0.72564 1.00000
  Nb2 Nb 0.12996 0.81233 0.27436 1.00000
  Nb3 Nb 0.74562 0.64235 0.53848 1.00000
  Nb4 Nb 0.50000 0.00000 0.00000 1.00000
  Nb5 Nb 0.25438 0.35765 0.46152 1.00000
  Pb1 Pb 0.60615 0.51981 0.18146 1.00000
  Pb2 Pb 0.39385 0.48019 0.81854 1.00000
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