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UPO10

Alexandria ALEX

Alex-ID: agm005238405 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
UPO10
Alex-ID
agm005238405
Elements
3
Sites
48
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
798.24
ų
Cell a
7.0594
Å
Cell b
7.0594
Å
Cell c
16.0174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPO10
U
4.00 · 8.3%
P
4.00 · 8.3%
O
40.00 · 83.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1760
eV/atom
Corrected total energy
-369.5683
eV
Raw total energy
-341.4767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.3414
Total magnetisation
11.6577
μB

Additional Information

Prototype ID

ABC10_48_spg130

Decomposition

UPO10

Computed at

2024-10-14 13:13:05

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: agm005238405).

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 agm005238405
data_agm005238405
_cell_length_a     7.05943
_cell_length_b     7.05943
_cell_length_c     16.01740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       798.23531
_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
  U1 U 0.00000 0.50000 0.44370 1.00000
  U2 U 0.00000 0.50000 0.94370 1.00000
  U3 U 0.50000 0.00000 0.55630 1.00000
  U4 U 0.50000 0.00000 0.05630 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.50000 0.32968 1.00000
  O2 O 0.00000 0.50000 0.82968 1.00000
  O3 O 0.50000 0.00000 0.67032 1.00000
  O4 O 0.50000 0.00000 0.17032 1.00000
  O5 O 0.00000 0.50000 0.55664 1.00000
  O6 O 0.00000 0.50000 0.05664 1.00000
  O7 O 0.50000 0.00000 0.44336 1.00000
  O8 O 0.50000 0.00000 0.94336 1.00000
  O9 O 0.00911 0.82168 0.44369 1.00000
  O10 O 0.99089 0.82168 0.94369 1.00000
  O11 O 0.00911 0.17832 0.94369 1.00000
  O12 O 0.99089 0.17832 0.44369 1.00000
  O13 O 0.32168 0.50911 0.94369 1.00000
  O14 O 0.67832 0.50911 0.44369 1.00000
  O15 O 0.32168 0.49089 0.44369 1.00000
  O16 O 0.67832 0.49089 0.94369 1.00000
  O17 O 0.49089 0.67832 0.55631 1.00000
  O18 O 0.50911 0.67832 0.05631 1.00000
  O19 O 0.49089 0.32168 0.05631 1.00000
  O20 O 0.50911 0.32168 0.55631 1.00000
  O21 O 0.17832 0.99089 0.05631 1.00000
  O22 O 0.82168 0.99089 0.55631 1.00000
  O23 O 0.17832 0.00911 0.55631 1.00000
  O24 O 0.82168 0.00911 0.05631 1.00000
  O25 O 0.80195 0.11139 0.27664 1.00000
  O26 O 0.19805 0.11139 0.77664 1.00000
  O27 O 0.80195 0.88861 0.77664 1.00000
  O28 O 0.19805 0.88861 0.27664 1.00000
  O29 O 0.61139 0.30195 0.77664 1.00000
  O30 O 0.38861 0.30195 0.27664 1.00000
  O31 O 0.61139 0.69805 0.27664 1.00000
  O32 O 0.38861 0.69805 0.77664 1.00000
  O33 O 0.69805 0.38861 0.72336 1.00000
  O34 O 0.30195 0.38861 0.22336 1.00000
  O35 O 0.69805 0.61139 0.22336 1.00000
  O36 O 0.30195 0.61139 0.72336 1.00000
  O37 O 0.88861 0.19805 0.22336 1.00000
  O38 O 0.11139 0.19805 0.72336 1.00000
  O39 O 0.88861 0.80195 0.72336 1.00000
  O40 O 0.11139 0.80195 0.22336 1.00000
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