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Zr2NpPaN6

Alexandria ALEX

Alex-ID: agm004963705 · Space group: R3 (#146)

Basic Information

Formula
Zr2NpPaN6
Alex-ID
agm004963705
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
140.12
ų
Cell a
5.7566
Å
Cell b
5.7566
Å
Cell c
5.9064
Å
α angle
60.84
°
β angle
60.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NpPaN6
Zr
2.00 · 20.0%
Np
1.00 · 10.0%
Pa
1.00 · 10.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-1.5798
eV/atom
Corrected total energy
-103.0487
eV
Raw total energy
-103.0487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.0877
Total magnetisation
2.0020
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Np7N12 Zr3NpN6 Np(PaN2)6 ZrN

Computed at

2023-01-14 18:37:29.939496

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: agm004963705).

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 agm004963705
data_agm004963705
_cell_length_a     5.75660
_cell_length_b     5.75656
_cell_length_c     5.90641
_cell_angle_alpha  60.83663
_cell_angle_beta   60.83544
_cell_angle_gamma  59.99764
_cell_volume       140.12094
_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 0.53021 0.53024 0.40935 1.00000
  Zr2 Zr 0.02674 0.02673 0.91982 1.00000
  Np1 Np 0.31196 0.31195 0.06415 1.00000
  Pa1 Pa 0.80689 0.80691 0.57929 1.00000
  N1 N 0.62461 0.21163 0.25585 1.00000
  N2 N 0.21162 0.90791 0.25582 1.00000
  N3 N 0.90792 0.62460 0.25585 1.00000
  N4 N 0.39900 0.70848 0.75833 1.00000
  N5 N 0.70847 0.13416 0.75838 1.00000
  N6 N 0.13417 0.39900 0.75836 1.00000
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