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Np3U2N4

Alexandria ALEX

Alex-ID: agm005690706 · Space group: C2/m (#12)

Basic Information

Formula
Np3U2N4
Alex-ID
agm005690706
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.91
ų
Cell a
3.3859
Å
Cell b
5.9441
Å
Cell c
7.4829
Å
α angle
75.71
°
β angle
76.92
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3U2N4
Np
3.00 · 33.3%
U
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
-1.0766
eV/atom
Corrected total energy
-102.8980
eV
Raw total energy
-102.8980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
20.3887
Total magnetisation
12.3522
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

NpUN2 Np

Computed at

2023-06-27 21:59:16.715573

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: agm005690706).

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 agm005690706
data_agm005690706
_cell_length_a     3.38588
_cell_length_b     5.94409
_cell_length_c     7.48291
_cell_angle_alpha  75.70780
_cell_angle_beta   76.92413
_cell_angle_gamma  73.45246
_cell_volume       137.91052
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.19479 0.39966 0.21075 1.00000
  Np3 Np 0.80521 0.60034 0.78925 1.00000
  U1 U 0.59390 0.20966 0.60254 1.00000
  U2 U 0.40610 0.79034 0.39746 1.00000
  N1 N 0.80081 0.08587 0.31251 1.00000
  N2 N 0.19919 0.91413 0.68749 1.00000
  N3 N 0.39032 0.30774 0.91162 1.00000
  N4 N 0.60968 0.69226 0.08838 1.00000
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