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Pr5U2O12

Alexandria ALEX

Alex-ID: agm005682786 · Space group: C2/m (#12)

Basic Information

Formula
Pr5U2O12
Alex-ID
agm005682786
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.71
ų
Cell a
6.4308
Å
Cell b
7.3107
Å
Cell c
7.8927
Å
α angle
105.73
°
β angle
90.00
°
γ angle
116.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5U2O12
Pr
5.00 · 26.3%
U
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-3.7274
eV/atom
Corrected total energy
-176.8153
eV
Raw total energy
-168.3878
eV

Electronic Structure

Indirect band gap
0.1330
eV
Direct band gap
0.2352
eV
DOS at Fermi level
2.9038
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B5C12_320_spg12

Decomposition

Pr3UO7 UO2 U

Computed at

2023-06-26 02:27:09.556284

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: agm005682786).

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 agm005682786
data_agm005682786
_cell_length_a     6.43080
_cell_length_b     7.31073
_cell_length_c     7.89275
_cell_angle_alpha  105.72956
_cell_angle_beta   90.00000
_cell_angle_gamma  116.09236
_cell_volume       317.70612
_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 0.29823 0.59645 0.63433 1.00000
  Pr2 Pr 0.30590 0.61180 0.17677 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.69410 0.38820 0.82323 1.00000
  Pr5 Pr 0.70177 0.40355 0.36567 1.00000
  U1 U 0.76061 1.00000 1.00000 1.00000
  U2 U 0.23939 0.00000 0.00000 1.00000
  O1 O 0.99949 0.99898 0.20066 1.00000
  O2 O 0.09885 0.66315 0.91244 1.00000
  O3 O 0.56430 0.66315 0.91244 1.00000
  O4 O 0.09574 0.68803 0.42542 1.00000
  O5 O 0.59229 0.68803 0.42542 1.00000
  O6 O 0.50212 0.00424 0.81403 1.00000
  O7 O 0.49788 0.99576 0.18597 1.00000
  O8 O 0.90426 0.31197 0.57458 1.00000
  O9 O 0.40771 0.31197 0.57458 1.00000
  O10 O 0.90115 0.33685 0.08756 1.00000
  O11 O 0.43570 0.33685 0.08756 1.00000
  O12 O 0.00051 0.00102 0.79934 1.00000
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