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ZrNp2U3N6

Alexandria ALEX

Alex-ID: agm051020176 · Space group: C2/m (#12)

Basic Information

Formula
ZrNp2U3N6
Alex-ID
agm051020176
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.47
ų
Cell a
5.9272
Å
Cell b
5.9272
Å
Cell c
5.8791
Å
α angle
80.28
°
β angle
99.72
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp2U3N6
Zr
1.00 · 8.3%
Np
2.00 · 16.7%
U
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.5235
eV/atom
Corrected total energy
-134.2907
eV
Raw total energy
-134.2907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
17.0643
Total magnetisation
9.9277
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

ZrNpU6N8 ZrNp4U3N8 ZrNp2UN4

Computed at

2025-01-05 20:38:22

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: agm051020176).

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 agm051020176
data_agm051020176
_cell_length_a     5.92719
_cell_length_b     5.92719
_cell_length_c     5.87910
_cell_angle_alpha  80.28322
_cell_angle_beta   99.71678
_cell_angle_gamma  60.05027
_cell_volume       168.47344
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33394 0.33394 0.00000 1.00000
  Np2 Np 0.66606 0.66606 0.00000 1.00000
  U1 U 0.16766 0.16766 0.50000 1.00000
  U2 U 0.83234 0.83234 0.50000 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  N1 N 0.40502 0.91774 0.24818 1.00000
  N2 N 0.23742 0.76258 0.74796 1.00000
  N3 N 0.59498 0.08226 0.75182 1.00000
  N4 N 0.08226 0.59498 0.24818 1.00000
  N5 N 0.76258 0.23742 0.25204 1.00000
  N6 N 0.91774 0.40502 0.75182 1.00000
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