Navigation

HEAS Data Platform · Materials Science Database

Zr2Np(PaN2)3

Alexandria ALEX

Alex-ID: agm030833796 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Np(PaN2)3
Alex-ID
agm030833796
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.95
ų
Cell a
7.6550
Å
Cell b
7.6550
Å
Cell c
6.8477
Å
α angle
76.66
°
β angle
103.34
°
γ angle
154.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Np(PaN2)3
Zr
2.00 · 16.7%
Np
1.00 · 8.3%
Pa
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.7577
eV/atom
Corrected total energy
-127.3401
eV
Raw total energy
-127.3400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.9229
Total magnetisation
3.4719
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

ZrPa5N6 Zr3Np2PaN6

Computed at

2025-02-25 07:05:50

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: agm030833796).

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 agm030833796
data_agm030833796
_cell_length_a     7.65504
_cell_length_b     7.65504
_cell_length_c     6.84766
_cell_angle_alpha  76.65649
_cell_angle_beta   103.34351
_cell_angle_gamma  154.32006
_cell_volume       168.94606
_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 0.83282 0.16718 0.66620 1.00000
  Zr2 Zr 0.16718 0.83282 0.33380 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.83343 0.16657 0.16713 1.00000
  Pa3 Pa 0.16657 0.83343 0.83287 1.00000
  N1 N 0.33173 0.66827 0.90163 1.00000
  N2 N 0.67034 0.32966 0.57737 1.00000
  N3 N 0.66827 0.33173 0.09837 1.00000
  N4 N 0.00665 0.99335 0.25298 1.00000
  N5 N 0.99335 0.00665 0.74702 1.00000
  N6 N 0.32966 0.67034 0.42263 1.00000
Get direct link