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U2P2O9

Alexandria ALEX

Alex-ID: agm005274673 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
U2P2O9
Alex-ID
agm005274673
Elements
3
Sites
26
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
413.10
ų
Cell a
5.7693
Å
Cell b
5.7693
Å
Cell c
12.7731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2P2O9
U
4.00 · 15.4%
P
4.00 · 15.4%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-3.2280
eV/atom
Corrected total energy
-239.9681
eV
Raw total energy
-227.3269
eV

Electronic Structure

Indirect band gap
0.1691
eV
Direct band gap
0.1838
eV
DOS at Fermi level
12.9651
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B2C9_10_spg64

Decomposition

U2(PO4)3 P UO2

Computed at

2023-05-10 21:26:07.529221

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: agm005274673).

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 agm005274673
data_agm005274673
_cell_length_a     5.76932
_cell_length_b     5.76932
_cell_length_c     12.77306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.67547
_cell_volume       413.09902
_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 0.20849 0.79151 0.43084 1.00000
  U2 U 0.29151 0.70849 0.93084 1.00000
  U3 U 0.79151 0.20849 0.56916 1.00000
  U4 U 0.70849 0.29151 0.06916 1.00000
  P1 P 0.10924 0.89076 0.14362 1.00000
  P2 P 0.39076 0.60924 0.64362 1.00000
  P3 P 0.89076 0.10924 0.85638 1.00000
  P4 P 0.60924 0.39076 0.35638 1.00000
  O1 O 0.94151 0.05849 0.12370 1.00000
  O2 O 0.55849 0.44151 0.62370 1.00000
  O3 O 0.05849 0.94151 0.87630 1.00000
  O4 O 0.44151 0.55849 0.37630 1.00000
  O5 O 0.50000 0.50000 0.00000 1.00000
  O6 O 0.00000 0.00000 0.50000 1.00000
  O7 O 0.63974 0.36026 0.23906 1.00000
  O8 O 0.86026 0.13974 0.73906 1.00000
  O9 O 0.85383 0.48587 0.41349 1.00000
  O10 O 0.64617 0.01413 0.91349 1.00000
  O11 O 0.48587 0.85383 0.58651 1.00000
  O12 O 0.01413 0.64617 0.08651 1.00000
  O13 O 0.14617 0.51413 0.58651 1.00000
  O14 O 0.35383 0.98587 0.08651 1.00000
  O15 O 0.51413 0.14617 0.41349 1.00000
  O16 O 0.98587 0.35383 0.91349 1.00000
  O17 O 0.13974 0.86026 0.26094 1.00000
  O18 O 0.36026 0.63974 0.76094 1.00000
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