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Zr3Pa2NbN6

Alexandria ALEX

Alex-ID: agm004650985 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Pa2NbN6
Alex-ID
agm004650985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.72
ų
Cell a
5.7232
Å
Cell b
5.7232
Å
Cell c
5.8428
Å
α angle
99.31
°
β angle
99.31
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Pa2NbN6
Zr
3.00 · 25.0%
Pa
2.00 · 16.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-1.7418
eV/atom
Corrected total energy
-123.3278
eV
Raw total energy
-123.3278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Zr2PaN3 PaNbN2 ZrN

Computed at

2022-06-28 08:39:50.125755

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: agm004650985).

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 agm004650985
data_agm004650985
_cell_length_a     5.72322
_cell_length_b     5.72322
_cell_length_c     5.84280
_cell_angle_alpha  99.31366
_cell_angle_beta   99.31366
_cell_angle_gamma  120.05519
_cell_volume       156.71724
_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
  Zr1 Zr 0.16030 0.83970 0.50000 1.00000
  Zr2 Zr 0.83970 0.16030 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.33334 0.66666 0.00000 1.00000
  Pa2 Pa 0.66666 0.33334 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.91381 0.58246 0.73909 1.00000
  N2 N 0.75573 0.75573 0.25851 1.00000
  N3 N 0.08619 0.41754 0.26091 1.00000
  N4 N 0.58246 0.91381 0.73909 1.00000
  N5 N 0.24427 0.24427 0.74149 1.00000
  N6 N 0.41754 0.08619 0.26091 1.00000
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