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Pr4UO10

Alexandria ALEX

Alex-ID: agm005995032 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Pr4UO10
Alex-ID
agm005995032
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
219.45
ų
Cell a
5.5663
Å
Cell b
6.8681
Å
Cell c
6.8681
Å
α angle
80.55
°
β angle
66.09
°
γ angle
66.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4UO10
Pr
4.00 · 26.7%
U
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-3.4971
eV/atom
Corrected total energy
-132.4623
eV
Raw total energy
-125.4394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
11.0200
Total magnetisation
2.0771
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pr2UO6 PrO2

Computed at

2023-08-08 10:17:59.957505

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: agm005995032).

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 agm005995032
data_agm005995032
_cell_length_a     5.56630
_cell_length_b     6.86805
_cell_length_c     6.86805
_cell_angle_alpha  80.54850
_cell_angle_beta   66.09437
_cell_angle_gamma  66.09436
_cell_volume       219.44725
_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 0.40046 0.79996 0.39911 1.00000
  Pr2 Pr 0.79957 0.60089 0.79996 1.00000
  Pr3 Pr 0.20043 0.39911 0.20004 1.00000
  Pr4 Pr 0.59954 0.20004 0.60089 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.67524 0.27750 0.91063 1.00000
  O3 O 0.04726 0.08937 0.27750 1.00000
  O4 O 0.41413 0.91063 0.72250 1.00000
  O5 O 0.86337 0.72250 0.08937 1.00000
  O6 O 0.32476 0.72250 0.08937 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13663 0.27750 0.91063 1.00000
  O9 O 0.58587 0.08937 0.27750 1.00000
  O10 O 0.95274 0.91063 0.72250 1.00000
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