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Pa3Ti(NbN2)4

Alexandria ALEX

Alex-ID: agm045397234 · Space group: R-3m (#166)

Basic Information

Formula
Pa3Ti(NbN2)4
Alex-ID
agm045397234
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.46
ų
Cell a
6.5034
Å
Cell b
6.5034
Å
Cell c
6.5034
Å
α angle
60.68
°
β angle
60.68
°
γ angle
60.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ti(NbN2)4
Pa
3.00 · 18.8%
Ti
1.00 · 6.3%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-1.4940
eV/atom
Corrected total energy
-164.1942
eV
Raw total energy
-164.1942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

TiN PaNbN2 NbN

Computed at

2024-10-15 07:45:16.952355

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: agm045397234).

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 agm045397234
data_agm045397234
_cell_length_a     6.50335
_cell_length_b     6.50335
_cell_length_c     6.50335
_cell_angle_alpha  60.67623
_cell_angle_beta   60.67623
_cell_angle_gamma  60.67623
_cell_volume       197.45855
_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
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.24472 0.24472 0.76914 1.00000
  N2 N 0.24472 0.76914 0.24472 1.00000
  N3 N 0.24149 0.24149 0.24149 1.00000
  N4 N 0.76914 0.24472 0.24472 1.00000
  N5 N 0.23086 0.75528 0.75528 1.00000
  N6 N 0.75851 0.75851 0.75851 1.00000
  N7 N 0.75528 0.23086 0.75528 1.00000
  N8 N 0.75528 0.75528 0.23086 1.00000
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