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Na4ZrPa3N8

Alexandria ALEX

Alex-ID: agm004736152 · Space group: R-3m (#166)

Basic Information

Formula
Na4ZrPa3N8
Alex-ID
agm004736152
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.47
ų
Cell a
7.0207
Å
Cell b
6.9966
Å
Cell c
7.0211
Å
α angle
120.11
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4ZrPa3N8
Na
4.00 · 25.0%
Zr
1.00 · 6.3%
Pa
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-1.3018
eV/atom
Corrected total energy
-126.7683
eV
Raw total energy
-126.7683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6612
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaPaN2 NaZr2N3 NaN3 Na

Computed at

2023-02-04 23:31:47.783614

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: agm004736152).

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 agm004736152
data_agm004736152
_cell_length_a     7.02067
_cell_length_b     6.99665
_cell_length_c     7.02111
_cell_angle_alpha  120.11124
_cell_angle_beta   119.99790
_cell_angle_gamma  90.00000
_cell_volume       243.46752
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  N1 N 0.22801 0.68666 0.95868 1.00000
  N2 N 0.22798 0.68665 0.45597 1.00000
  N3 N 0.27114 0.31347 0.54229 1.00000
  N4 N 0.73067 0.68666 0.95868 1.00000
  N5 N 0.26933 0.31334 0.04132 1.00000
  N6 N 0.72886 0.68653 0.45771 1.00000
  N7 N 0.77202 0.31335 0.54403 1.00000
  N8 N 0.77199 0.31334 0.04132 1.00000
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