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NaZrV(PO4)3

Alexandria ALEX

Alex-ID: agm010948979 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
NaZrV(PO4)3
Alex-ID
agm010948979
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
497.63
ų
Cell a
9.0157
Å
Cell b
9.0157
Å
Cell c
9.0157
Å
α angle
58.27
°
β angle
58.27
°
γ angle
58.27
°

Composition

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

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-2.8960
eV/atom
Corrected total energy
-293.6822
eV
Raw total energy
-273.4632
eV

Electronic Structure

Indirect band gap
1.4665
eV
Direct band gap
1.4665
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.9176
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

NaV2(PO4)3 NaZr2(PO4)3

Computed at

2024-08-25 00:00:21.380925

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: agm010948979).

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 agm010948979
data_agm010948979
_cell_length_a     9.01569
_cell_length_b     9.01569
_cell_length_c     9.01569
_cell_angle_alpha  58.26826
_cell_angle_beta   58.26826
_cell_angle_gamma  58.26826
_cell_volume       497.62791
_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 0.50365 0.50365 0.50365 1.00000
  Na2 Na 0.00365 0.00365 0.00365 1.00000
  Zr1 Zr 0.35793 0.35793 0.35793 1.00000
  Zr2 Zr 0.85793 0.85793 0.85793 1.00000
  V1 V 0.64612 0.64612 0.64612 1.00000
  V2 V 0.14612 0.14612 0.14612 1.00000
  P1 P 0.02927 0.76493 0.45398 1.00000
  P2 P 0.76493 0.45398 0.02927 1.00000
  P3 P 0.45398 0.02927 0.76493 1.00000
  P4 P 0.26493 0.52927 0.95398 1.00000
  P5 P 0.52927 0.95398 0.26493 1.00000
  P6 P 0.95398 0.26493 0.52927 1.00000
  O1 O 0.77609 0.43815 0.54726 1.00000
  O2 O 0.43815 0.54726 0.77609 1.00000
  O3 O 0.54726 0.77609 0.43815 1.00000
  O4 O 0.93815 0.27609 0.04726 1.00000
  O5 O 0.27609 0.04726 0.93815 1.00000
  O6 O 0.04726 0.93815 0.27609 1.00000
  O7 O 0.21327 0.59994 0.42619 1.00000
  O8 O 0.59994 0.42619 0.21327 1.00000
  O9 O 0.42619 0.21327 0.59994 1.00000
  O10 O 0.09994 0.71327 0.92619 1.00000
  O11 O 0.71327 0.92619 0.09994 1.00000
  O12 O 0.92619 0.09994 0.71327 1.00000
  O13 O 0.86409 0.72231 0.49011 1.00000
  O14 O 0.72231 0.49011 0.86409 1.00000
  O15 O 0.49011 0.86409 0.72231 1.00000
  O16 O 0.22231 0.36409 0.99011 1.00000
  O17 O 0.36409 0.99011 0.22231 1.00000
  O18 O 0.99011 0.22231 0.36409 1.00000
  O19 O 0.11768 0.29973 0.49956 1.00000
  O20 O 0.29973 0.49956 0.11768 1.00000
  O21 O 0.49956 0.11768 0.29973 1.00000
  O22 O 0.79973 0.61768 0.99956 1.00000
  O23 O 0.61768 0.99956 0.79973 1.00000
  O24 O 0.99956 0.79973 0.61768 1.00000
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