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PrNp2U3N6

Alexandria ALEX

Alex-ID: agm036147643 · Space group: C2/m (#12)

Basic Information

Formula
PrNp2U3N6
Alex-ID
agm036147643
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.98
ų
Cell a
7.7829
Å
Cell b
7.7829
Å
Cell c
6.9507
Å
α angle
77.61
°
β angle
102.39
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNp2U3N6
Pr
1.00 · 8.3%
Np
2.00 · 16.7%
U
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-1.4297
eV/atom
Corrected total energy
-129.4017
eV
Raw total energy
-129.4017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
19.9442
Total magnetisation
10.1384
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NpUN2 Np3U5N8 Pr2UN3

Computed at

2025-01-02 19:33:34

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: agm036147643).

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 agm036147643
data_agm036147643
_cell_length_a     7.78291
_cell_length_b     7.78291
_cell_length_c     6.95071
_cell_angle_alpha  77.61484
_cell_angle_beta   102.38516
_cell_angle_gamma  154.16438
_cell_volume       178.98371
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.16870 0.83130 0.33486 1.00000
  Np2 Np 0.83130 0.16870 0.66514 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.16731 0.83269 0.83126 1.00000
  U3 U 0.83269 0.16731 0.16874 1.00000
  N1 N 0.67435 0.32565 0.07705 1.00000
  N2 N 0.33646 0.66354 0.41390 1.00000
  N3 N 0.32565 0.67435 0.92295 1.00000
  N4 N 0.00290 0.99710 0.72269 1.00000
  N5 N 0.99710 0.00290 0.27731 1.00000
  N6 N 0.66354 0.33646 0.58610 1.00000
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