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Pa3Nb2VN6

Alexandria ALEX

Alex-ID: agm043201097 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Nb2VN6
Alex-ID
agm043201097
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.76
ų
Cell a
5.7208
Å
Cell b
5.7208
Å
Cell c
5.6514
Å
α angle
80.27
°
β angle
80.27
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Nb2VN6
Pa
3.00 · 25.0%
Nb
2.00 · 16.7%
V
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-1.4620
eV/atom
Corrected total energy
-123.0133
eV
Raw total energy
-123.0133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.7023
Total magnetisation
0.5130
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pa2N3 PaNbN2 V2N

Computed at

2024-08-14 23:19:44.313024

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: agm043201097).

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 agm043201097
data_agm043201097
_cell_length_a     5.72077
_cell_length_b     5.72077
_cell_length_c     5.65139
_cell_angle_alpha  80.27339
_cell_angle_beta   80.27339
_cell_angle_gamma  119.99424
_cell_volume       150.76473
_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 0.83252 0.16748 0.50000 1.00000
  Pa2 Pa 0.16748 0.83252 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.66670 0.33330 0.00000 1.00000
  Nb2 Nb 0.33330 0.66670 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  N1 N 0.60338 0.92680 0.21978 1.00000
  N2 N 0.75055 0.75055 0.77672 1.00000
  N3 N 0.39662 0.07320 0.78022 1.00000
  N4 N 0.92680 0.60338 0.21978 1.00000
  N5 N 0.24945 0.24945 0.22328 1.00000
  N6 N 0.07320 0.39662 0.78022 1.00000
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