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NaUV(PO4)3

Alexandria ALEX

Alex-ID: agm010950448 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
NaUV(PO4)3
Alex-ID
agm010950448
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
531.71
ų
Cell a
9.2479
Å
Cell b
9.2479
Å
Cell c
9.2479
Å
α angle
57.85
°
β angle
57.85
°
γ angle
57.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaUV(PO4)3
Na
2.00 · 5.6%
U
2.00 · 5.6%
V
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-2.8975
eV/atom
Corrected total energy
-299.2163
eV
Raw total energy
-278.9973
eV

Electronic Structure

Indirect band gap
0.0543
eV
Direct band gap
0.0543
eV
DOS at Fermi level
16.1737
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

NaVP2O7 UPO5

Computed at

2024-12-19 14:08:38

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: agm010950448).

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 agm010950448
data_agm010950448
_cell_length_a     9.24788
_cell_length_b     9.24788
_cell_length_c     9.24788
_cell_angle_alpha  57.85471
_cell_angle_beta   57.85471
_cell_angle_gamma  57.85471
_cell_volume       531.71431
_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
  Na1 Na 0.49127 0.49127 0.49127 1.00000
  Na2 Na 0.99127 0.99127 0.99127 1.00000
  U1 U 0.64301 0.64301 0.64301 1.00000
  U2 U 0.14301 0.14301 0.14301 1.00000
  V1 V 0.35374 0.35374 0.35374 1.00000
  V2 V 0.85374 0.85374 0.85374 1.00000
  P1 P 0.55088 0.97255 0.23358 1.00000
  P2 P 0.97255 0.23358 0.55088 1.00000
  P3 P 0.23358 0.55088 0.97255 1.00000
  P4 P 0.05088 0.73358 0.47255 1.00000
  P5 P 0.73358 0.47255 0.05088 1.00000
  P6 P 0.47255 0.05088 0.73358 1.00000
  O1 O 0.44851 0.22264 0.56734 1.00000
  O2 O 0.22264 0.56734 0.44851 1.00000
  O3 O 0.56734 0.44851 0.22264 1.00000
  O4 O 0.94851 0.06734 0.72264 1.00000
  O5 O 0.06734 0.72264 0.94851 1.00000
  O6 O 0.72264 0.94851 0.06734 1.00000
  O7 O 0.57207 0.78763 0.39983 1.00000
  O8 O 0.78763 0.39983 0.57207 1.00000
  O9 O 0.39983 0.57207 0.78763 1.00000
  O10 O 0.07207 0.89983 0.28763 1.00000
  O11 O 0.89983 0.28763 0.07207 1.00000
  O12 O 0.28763 0.07207 0.89983 1.00000
  O13 O 0.51053 0.12895 0.27899 1.00000
  O14 O 0.12895 0.27899 0.51053 1.00000
  O15 O 0.27899 0.51053 0.12895 1.00000
  O16 O 0.01053 0.77899 0.62895 1.00000
  O17 O 0.77899 0.62895 0.01053 1.00000
  O18 O 0.62895 0.01053 0.77899 1.00000
  O19 O 0.49899 0.88492 0.70384 1.00000
  O20 O 0.88492 0.70384 0.49899 1.00000
  O21 O 0.70384 0.49899 0.88492 1.00000
  O22 O 0.99899 0.20384 0.38492 1.00000
  O23 O 0.20384 0.38492 0.99899 1.00000
  O24 O 0.38492 0.99899 0.20384 1.00000
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