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Li3Pr3UO8

Alexandria ALEX

Alex-ID: agm011663539 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Li3Pr3UO8
Alex-ID
agm011663539
Elements
4
Sites
15
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
242.00
ų
Cell a
6.7074
Å
Cell b
6.7074
Å
Cell c
6.3661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pr3UO8
Li
3.00 · 20.0%
Pr
3.00 · 20.0%
U
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-3.1562
eV/atom
Corrected total energy
-118.3906
eV
Raw total energy
-112.7723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
6.6849
Total magnetisation
1.9751
μB

Additional Information

Prototype ID

AB3C3D8_10_spg21

Decomposition

Pr3UO7 Li5UO5 Pr2O3 U

Computed at

2024-07-10 08:00:22.450271

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: agm011663539).

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 agm011663539
data_agm011663539
_cell_length_a     6.70741
_cell_length_b     6.70741
_cell_length_c     6.36614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.33382
_cell_volume       241.99991
_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
  Li1 Li 0.50000 0.00000 0.26650 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.73350 1.00000
  Pr1 Pr 0.00000 0.50000 0.24622 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.00000 0.75378 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18026 0.25546 0.26395 1.00000
  O2 O 0.81974 0.74454 0.26395 1.00000
  O3 O 0.19834 0.80166 0.00000 1.00000
  O4 O 0.80166 0.19834 0.00000 1.00000
  O5 O 0.70742 0.29258 0.50000 1.00000
  O6 O 0.29258 0.70742 0.50000 1.00000
  O7 O 0.25546 0.18026 0.73605 1.00000
  O8 O 0.74454 0.81974 0.73605 1.00000
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