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Ti2Pb5N6

Alexandria ALEX

Alex-ID: agm005261583 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ti2Pb5N6
Alex-ID
agm005261583
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
545.52
ų
Cell a
6.0989
Å
Cell b
6.0989
Å
Cell c
14.9065
Å
α angle
90.95
°
β angle
90.95
°
γ angle
79.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Pb5N6
Ti
4.00 · 15.4%
Pb
10.00 · 38.5%
N
12.00 · 46.2%

Energy & Stability

Energy above hull
0.3697
eV/atom
Formation energy
-0.2495
eV/atom
Corrected total energy
-170.5786
eV
Raw total energy
-170.5786
eV

Electronic Structure

Indirect band gap
1.3608
eV
Direct band gap
1.4279
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_62_spg15

Decomposition

Ti5N6 PbN2 Pb

Computed at

2023-05-10 17:47:37.146622

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: agm005261583).

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 agm005261583
data_agm005261583
_cell_length_a     6.09894
_cell_length_b     6.09894
_cell_length_c     14.90647
_cell_angle_alpha  90.95499
_cell_angle_beta   90.95499
_cell_angle_gamma  79.76134
_cell_volume       545.51949
_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 0.38016 0.09638 0.42622 1.00000
  Ti2 Ti 0.90362 0.61984 0.07378 1.00000
  Ti3 Ti 0.61984 0.90362 0.57378 1.00000
  Ti4 Ti 0.09638 0.38016 0.92622 1.00000
  Pb1 Pb 0.69893 0.19143 0.01193 1.00000
  Pb2 Pb 0.80857 0.30107 0.48807 1.00000
  Pb3 Pb 0.30107 0.80857 0.98807 1.00000
  Pb4 Pb 0.19143 0.69893 0.51193 1.00000
  Pb5 Pb 0.82193 0.89203 0.32571 1.00000
  Pb6 Pb 0.10797 0.17807 0.17429 1.00000
  Pb7 Pb 0.17807 0.10797 0.67429 1.00000
  Pb8 Pb 0.89203 0.82193 0.82571 1.00000
  Pb9 Pb 0.49383 0.50617 0.25000 1.00000
  Pb10 Pb 0.50617 0.49383 0.75000 1.00000
  N1 N 0.08277 0.04188 0.40557 1.00000
  N2 N 0.95812 0.91723 0.09443 1.00000
  N3 N 0.91723 0.95812 0.59443 1.00000
  N4 N 0.04188 0.08277 0.90557 1.00000
  N5 N 0.57837 0.22861 0.34939 1.00000
  N6 N 0.77139 0.42163 0.15061 1.00000
  N7 N 0.42163 0.77139 0.65061 1.00000
  N8 N 0.22861 0.57837 0.84939 1.00000
  N9 N 0.56719 0.81482 0.45133 1.00000
  N10 N 0.18518 0.43281 0.04867 1.00000
  N11 N 0.43281 0.18518 0.54867 1.00000
  N12 N 0.81482 0.56719 0.95133 1.00000
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