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Zr3PaN6

Alexandria ALEX

Alex-ID: agm006005293 · Space group: P2_1/m (#11)

Basic Information

Formula
Zr3PaN6
Alex-ID
agm006005293
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
260.02
ų
Cell a
3.3755
Å
Cell b
8.9002
Å
Cell c
9.0261
Å
α angle
106.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3PaN6
Zr
6.00 · 30.0%
Pa
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-1.5652
eV/atom
Corrected total energy
-197.0195
eV
Raw total energy
-197.0195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
9.4785
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB3C6_257_spg11

Decomposition

Zr3N4 Pa7N12 N2

Computed at

2023-09-19 05:18:52

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: agm006005293).

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 agm006005293
data_agm006005293
_cell_length_a     3.37549
_cell_length_b     8.90019
_cell_length_c     9.02607
_cell_angle_alpha  106.48065
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.02498
_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 0.75000 0.46526 0.83443 1.00000
  Zr2 Zr 0.25000 0.53474 0.16557 1.00000
  Zr3 Zr 0.75000 0.67339 0.50878 1.00000
  Zr4 Zr 0.25000 0.32661 0.49122 1.00000
  Zr5 Zr 0.75000 0.16901 0.09538 1.00000
  Zr6 Zr 0.25000 0.83099 0.90462 1.00000
  Pa1 Pa 0.75000 0.06164 0.69296 1.00000
  Pa2 Pa 0.25000 0.93836 0.30704 1.00000
  N1 N 0.75000 0.45790 0.59635 1.00000
  N2 N 0.25000 0.54210 0.40365 1.00000
  N3 N 0.75000 0.92099 0.10213 1.00000
  N4 N 0.25000 0.07901 0.89787 1.00000
  N5 N 0.75000 0.39820 0.05925 1.00000
  N6 N 0.25000 0.60180 0.94075 1.00000
  N7 N 0.75000 0.73371 0.26977 1.00000
  N8 N 0.25000 0.26629 0.73023 1.00000
  N9 N 0.75000 0.10194 0.45370 1.00000
  N10 N 0.25000 0.89806 0.54630 1.00000
  N11 N 0.75000 0.79985 0.75521 1.00000
  N12 N 0.25000 0.20015 0.24479 1.00000
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