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Ti3Nb2PdN6

Alexandria ALEX

Alex-ID: agm026136192 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Nb2PdN6
Alex-ID
agm026136192
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.50
ų
Cell a
7.0568
Å
Cell b
7.0568
Å
Cell c
6.0962
Å
α angle
78.71
°
β angle
78.71
°
γ angle
24.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb2PdN6
Ti
3.00 · 25.0%
Nb
2.00 · 16.7%
Pd
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2349
eV/atom
Formation energy
-1.1876
eV/atom
Corrected total energy
-110.9826
eV
Raw total energy
-110.9826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1088
eV
DOS at Fermi level
4.8645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ti3(NbN3)2 Pd

Computed at

2024-08-14 21:48:25.565985

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: agm026136192).

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 agm026136192
data_agm026136192
_cell_length_a     7.05684
_cell_length_b     7.05684
_cell_length_c     6.09622
_cell_angle_alpha  78.71336
_cell_angle_beta   78.71336
_cell_angle_gamma  24.95776
_cell_volume       125.49794
_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 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.83918 0.83918 0.84633 1.00000
  Ti3 Ti 0.16082 0.16082 0.15367 1.00000
  Nb1 Nb 0.82351 0.82351 0.35372 1.00000
  Nb2 Nb 0.17649 0.17649 0.64628 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  N1 N 0.31406 0.31406 0.09631 1.00000
  N2 N 0.65521 0.65521 0.39536 1.00000
  N3 N 0.68594 0.68594 0.90369 1.00000
  N4 N 0.00967 0.00967 0.72793 1.00000
  N5 N 0.99033 0.99033 0.27207 1.00000
  N6 N 0.34479 0.34479 0.60464 1.00000
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