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PrU(PN3)2

Alexandria ALEX

Alex-ID: agm017013506 · Space group: C2/c (#15)

Basic Information

Formula
PrU(PN3)2
Alex-ID
agm017013506
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
257.70
ų
Cell a
6.9954
Å
Cell b
6.9954
Å
Cell c
5.4196
Å
α angle
80.35
°
β angle
99.65
°
γ angle
92.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrU(PN3)2
Pr
2.00 · 10.0%
U
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1576
eV/atom
Corrected total energy
-172.3649
eV
Raw total energy
-172.3649
eV

Electronic Structure

Indirect band gap
0.0941
eV
Direct band gap
0.1008
eV
DOS at Fermi level
4.5987
Total magnetisation
2.0020
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

PrU(PN3)2

Computed at

2024-12-03 12:58:17

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: agm017013506).

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 agm017013506
data_agm017013506
_cell_length_a     6.99539
_cell_length_b     6.99539
_cell_length_c     5.41961
_cell_angle_alpha  80.34861
_cell_angle_beta   99.65139
_cell_angle_gamma  92.74898
_cell_volume       257.70292
_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 0.16605 0.16605 0.25000 1.00000
  Pr2 Pr 0.83395 0.83395 0.75000 1.00000
  U1 U 0.60821 0.60821 0.25000 1.00000
  U2 U 0.39178 0.39178 0.75000 1.00000
  P1 P 0.87135 0.29860 0.72815 1.00000
  P2 P 0.29860 0.87135 0.77185 1.00000
  P3 P 0.12865 0.70140 0.27185 1.00000
  P4 P 0.70140 0.12865 0.22815 1.00000
  N1 N 0.63206 0.90497 0.30705 1.00000
  N2 N 0.90497 0.63206 0.19295 1.00000
  N3 N 0.36794 0.09503 0.69295 1.00000
  N4 N 0.09503 0.36794 0.80705 1.00000
  N5 N 0.86385 0.17492 0.48407 1.00000
  N6 N 0.17492 0.86385 0.01593 1.00000
  N7 N 0.13615 0.82508 0.51593 1.00000
  N8 N 0.82508 0.13615 0.98407 1.00000
  N9 N 0.52944 0.28874 0.15517 1.00000
  N10 N 0.28874 0.52944 0.34483 1.00000
  N11 N 0.47056 0.71126 0.84483 1.00000
  N12 N 0.71126 0.47056 0.65517 1.00000
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