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Pa2Nb(VN2)3

Alexandria ALEX

Alex-ID: agm044705407 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Nb(VN2)3
Alex-ID
agm044705407
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.51
ų
Cell a
7.2570
Å
Cell b
7.2570
Å
Cell c
6.0811
Å
α angle
90.05
°
β angle
90.05
°
γ angle
24.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Nb(VN2)3
Pa
2.00 · 16.7%
Nb
1.00 · 8.3%
V
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-1.4556
eV/atom
Corrected total energy
-121.6048
eV
Raw total energy
-121.6048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
6.4139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_258_spg12

Decomposition

Pa2N3 PaNbN2 V2N VN

Computed at

2024-08-14 23:02:20.016403

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: agm044705407).

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 agm044705407
data_agm044705407
_cell_length_a     7.25700
_cell_length_b     7.25700
_cell_length_c     6.08107
_cell_angle_alpha  90.05467
_cell_angle_beta   90.05467
_cell_angle_gamma  24.83591
_cell_volume       134.51341
_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 0.18557 0.18557 0.75097 1.00000
  Pa2 Pa 0.81443 0.81443 0.24903 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.12553 0.12553 0.25493 1.00000
  V3 V 0.87447 0.87447 0.74507 1.00000
  N1 N 0.65702 0.65702 0.03706 1.00000
  N2 N 0.34785 0.34785 0.52936 1.00000
  N3 N 0.34298 0.34298 0.96294 1.00000
  N4 N 0.98590 0.98590 0.26113 1.00000
  N5 N 0.01410 0.01410 0.73887 1.00000
  N6 N 0.65215 0.65215 0.47064 1.00000
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