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PrU5

Alexandria ALEX

Alex-ID: agm010193296 · Space group: P1 (#1)

Basic Information

Formula
PrU5
Alex-ID
agm010193296
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.03
ų
Cell a
3.2601
Å
Cell b
6.4555
Å
Cell c
7.1633
Å
α angle
107.06
°
β angle
96.79
°
γ angle
102.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrU5
Pr
1.00 · 16.7%
U
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3027
eV/atom
Formation energy
0.3027
eV/atom
Corrected total energy
-59.4085
eV
Raw total energy
-59.4085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.8644
Total magnetisation
1.5926
μB

Additional Information

Prototype ID

AB5_167_spg65

Decomposition

U Pr

Computed at

2024-06-01 11:48:58.405683

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: agm010193296).

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 agm010193296
data_agm010193296
_cell_length_a     3.26007
_cell_length_b     6.45553
_cell_length_c     7.16331
_cell_angle_alpha  107.05919
_cell_angle_beta   96.78584
_cell_angle_gamma  102.47682
_cell_volume       138.03212
_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 0.18903 0.59589 0.08845 1.00000
  U1 U 0.94301 0.02733 0.95704 1.00000
  U2 U 0.43143 0.66988 0.66530 1.00000
  U3 U 0.72826 0.22215 0.30876 1.00000
  U4 U 0.53998 0.27212 0.66171 1.00000
  U5 U 0.00188 0.87926 0.48575 1.00000
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