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Pr3U(PaN3)2

Alexandria ALEX

Alex-ID: agm034002375 · Space group: C2/m (#12)

Basic Information

Formula
Pr3U(PaN3)2
Alex-ID
agm034002375
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.95
ų
Cell a
7.9984
Å
Cell b
7.9984
Å
Cell c
7.1711
Å
α angle
76.86
°
β angle
103.14
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3U(PaN3)2
Pr
3.00 · 25.0%
U
1.00 · 8.3%
Pa
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.6810
eV/atom
Corrected total energy
-112.5243
eV
Raw total energy
-112.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.9302
Total magnetisation
0.9226
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

PrPaN2 UN Pr2UN3

Computed at

2025-02-07 12:06:38

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: agm034002375).

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 agm034002375
data_agm034002375
_cell_length_a     7.99838
_cell_length_b     7.99838
_cell_length_c     7.17108
_cell_angle_alpha  76.85875
_cell_angle_beta   103.14125
_cell_angle_gamma  154.22993
_cell_volume       193.95201
_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 0.50000 1.00000
  Pr2 Pr 0.83330 0.16670 0.16666 1.00000
  Pr3 Pr 0.16670 0.83330 0.83334 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.83410 0.16590 0.66740 1.00000
  Pa2 Pa 0.16590 0.83410 0.33260 1.00000
  N1 N 0.34593 0.65407 0.89523 1.00000
  N2 N 0.67699 0.32301 0.55843 1.00000
  N3 N 0.65407 0.34593 0.10477 1.00000
  N4 N 0.00826 0.99174 0.22024 1.00000
  N5 N 0.99174 0.00826 0.77976 1.00000
  N6 N 0.32301 0.67699 0.44157 1.00000
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