PrU8O18

Alexandria ALEX

Alex-ID: agm008307692 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

PrU8O18

Alex-ID

agm008307692

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

361.43

Å³

Cell a

6.6558

Cell b

6.6589

Cell c

8.5956

α angle

82.58

β angle

75.04

γ angle

80.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PrU8O18

1.00 · 3.7%

8.00 · 29.6%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0004

eV/atom

Formation energy

-3.7785

eV/atom

Corrected total energy

-286.3574

Raw total energy

-273.7162

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0051

DOS at Fermi level

44.1470

Total magnetisation

15.0027

μB

Additional Information

Prototype ID

AB8C18_3_spg2

Decomposition

PrU7O16 UO2

Computed at

2024-11-17 16:38:10.928506

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: agm008307692).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008307692
data_agm008307692
_cell_length_a     6.65583
_cell_length_b     6.65888
_cell_length_c     8.59560
_cell_angle_alpha  82.57695
_cell_angle_beta   75.04497
_cell_angle_gamma  80.41943
_cell_volume       361.43276
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33429 0.66701 0.16629 1.00000
  U2 U 0.77762 0.55572 0.38883 1.00000
  U3 U 0.11112 0.22315 0.05479 1.00000
  U4 U 0.66571 0.33299 0.83371 1.00000
  U5 U 0.22238 0.44428 0.61117 1.00000
  U6 U 0.55627 0.11206 0.27710 1.00000
  U7 U 0.88888 0.77685 0.94521 1.00000
  U8 U 0.44373 0.88794 0.72290 1.00000
  O1 O 0.58175 0.66418 0.91629 1.00000
  O2 O 0.03067 0.55743 0.13537 1.00000
  O3 O 0.41825 0.33582 0.08371 1.00000
  O4 O 0.08868 0.65483 0.41104 1.00000
  O5 O 0.80572 0.10950 0.02827 1.00000
  O6 O 0.47409 0.44788 0.36018 1.00000
  O7 O 0.85651 0.23141 0.29821 1.00000
  O8 O 0.52591 0.55212 0.63982 1.00000
  O9 O 0.26198 0.00100 0.24028 1.00000
  O10 O 0.91132 0.34517 0.58896 1.00000
  O11 O 0.19428 0.89050 0.97173 1.00000
  O12 O 0.73802 0.99900 0.75972 1.00000
  O13 O 0.68383 0.88119 0.47022 1.00000
  O14 O 0.35704 0.22474 0.80886 1.00000
  O15 O 0.64296 0.77526 0.19114 1.00000
  O16 O 0.31617 0.11881 0.52978 1.00000
  O17 O 0.96933 0.44257 0.86463 1.00000
  O18 O 0.14349 0.76859 0.70179 1.00000

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