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Pr4UN5

Alexandria ALEX

Alex-ID: agm003661100 · Space group: I4/m (#87)

Basic Information

Formula
Pr4UN5
Alex-ID
agm003661100
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
168.27
ų
Cell a
5.1390
Å
Cell b
6.2727
Å
Cell c
6.2727
Å
α angle
80.34
°
β angle
65.82
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4UN5
Pr
4.00 · 40.0%
U
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.5571
eV/atom
Corrected total energy
-85.7575
eV
Raw total energy
-85.7575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1632
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pr5UN6 Pr2UN3

Computed at

2022-04-07 15:22:58.088799

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: agm003661100).

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 agm003661100
data_agm003661100
_cell_length_a     5.13904
_cell_length_b     6.27270
_cell_length_c     6.27270
_cell_angle_alpha  80.33999
_cell_angle_beta   65.81806
_cell_angle_gamma  65.81806
_cell_volume       168.27418
_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 0.40014 0.40094 0.80135 1.00000
  Pr2 Pr 0.80109 0.80135 0.59906 1.00000
  Pr3 Pr 0.20149 0.19865 0.40094 1.00000
  Pr4 Pr 0.60243 0.59906 0.19865 1.00000
  U1 U 0.00274 0.00000 0.00000 1.00000
  N1 N 0.91338 0.35004 0.82643 1.00000
  N2 N 0.26342 0.82643 0.64996 1.00000
  N3 N 0.73981 0.17357 0.35004 1.00000
  N4 N 0.08985 0.64996 0.17357 1.00000
  N5 N 0.49595 1.00000 1.00000 1.00000
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