Na3V2(PO4)3

Alexandria ALEX

Alex-ID: agm021256558 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula

Na3V2(PO4)3

Alex-ID

agm021256558

Elements

Sites

Space group

Pbcn (#60)

Crystal system

orthorhombic

Volume

995.33

Å³

Cell a

8.6257

Cell b

8.9056

Cell c

12.9573

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3V2(PO4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0153

eV/atom

Formation energy

-2.6580

eV/atom

Corrected total energy

-604.3260

Raw total energy

-557.1601

Electronic Structure

Indirect band gap

1.8028

Direct band gap

1.8384

DOS at Fermi level

0.0000

Total magnetisation

16.0000

μB

Additional Information

Prototype ID

A2B3C3D12_90_spg14

Decomposition

Na3V2(PO4)3

Computed at

2024-12-10 04:02:20

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: agm021256558).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021256558
data_agm021256558
_cell_length_a     8.62565
_cell_length_b     8.90557
_cell_length_c     12.95730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       995.33230
_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 0.10585 0.08690 0.70314 1.00000
  Na2 Na 0.39415 0.08690 0.29686 1.00000
  Na3 Na 0.75000 0.10730 0.00000 1.00000
  Na4 Na 0.25000 0.39270 0.50000 1.00000
  Na5 Na 0.89415 0.41310 0.20314 1.00000
  Na6 Na 0.60585 0.41310 0.79686 1.00000
  Na7 Na 0.39415 0.58690 0.20314 1.00000
  Na8 Na 0.10585 0.58690 0.79686 1.00000
  Na9 Na 0.75000 0.60730 0.50000 1.00000
  Na10 Na 0.25000 0.89270 0.00000 1.00000
  Na11 Na 0.60585 0.91310 0.70314 1.00000
  Na12 Na 0.89415 0.91310 0.29686 1.00000
  V1 V 0.46880 0.25224 0.10396 1.00000
  V2 V 0.03120 0.25224 0.89604 1.00000
  V3 V 0.96880 0.24776 0.39604 1.00000
  V4 V 0.53120 0.24776 0.60396 1.00000
  V5 V 0.46880 0.75224 0.39604 1.00000
  V6 V 0.03120 0.75224 0.60396 1.00000
  V7 V 0.96880 0.74776 0.10396 1.00000
  V8 V 0.53120 0.74776 0.89604 1.00000
  P1 P 0.25000 0.03868 0.50000 1.00000
  P2 P 0.08868 0.11410 0.14547 1.00000
  P3 P 0.41132 0.11410 0.85453 1.00000
  P4 P 0.58868 0.38590 0.35453 1.00000
  P5 P 0.91132 0.38590 0.64547 1.00000
  P6 P 0.75000 0.46132 0.00000 1.00000
  P7 P 0.25000 0.53868 0.00000 1.00000
  P8 P 0.08868 0.61410 0.35453 1.00000
  P9 P 0.41132 0.61410 0.64547 1.00000
  P10 P 0.58868 0.88590 0.14547 1.00000
  P11 P 0.91132 0.88590 0.85453 1.00000
  P12 P 0.75000 0.96132 0.50000 1.00000
  O1 O 0.63367 0.05678 0.56109 1.00000
  O2 O 0.86633 0.05678 0.43891 1.00000
  O3 O 0.58287 0.06124 0.14840 1.00000
  O4 O 0.91713 0.06124 0.85160 1.00000
  O5 O 0.17301 0.14312 0.41835 1.00000
  O6 O 0.26335 0.15711 0.14878 1.00000
  O7 O 0.50489 0.17371 0.76130 1.00000
  O8 O 0.01409 0.17441 0.04511 1.00000
  O9 O 0.23665 0.15711 0.85122 1.00000
  O10 O 0.32699 0.14312 0.58165 1.00000
  O11 O 0.99511 0.17371 0.23870 1.00000
  O12 O 0.48591 0.17441 0.95489 1.00000
  O13 O 0.98591 0.32559 0.54511 1.00000
  O14 O 0.49511 0.32629 0.26130 1.00000
  O15 O 0.82699 0.35688 0.91835 1.00000
  O16 O 0.73665 0.34289 0.64878 1.00000
  O17 O 0.51409 0.32559 0.45489 1.00000
  O18 O 0.00489 0.32629 0.73870 1.00000
  O19 O 0.76335 0.34289 0.35122 1.00000
  O20 O 0.67301 0.35688 0.08165 1.00000
  O21 O 0.41713 0.43876 0.64840 1.00000
  O22 O 0.08287 0.43876 0.35160 1.00000
  O23 O 0.36633 0.44322 0.06109 1.00000
  O24 O 0.13367 0.44322 0.93891 1.00000
  O25 O 0.86633 0.55678 0.06109 1.00000
  O26 O 0.63367 0.55678 0.93891 1.00000
  O27 O 0.91713 0.56124 0.64840 1.00000
  O28 O 0.58287 0.56124 0.35160 1.00000
  O29 O 0.32699 0.64312 0.91835 1.00000
  O30 O 0.23665 0.65711 0.64878 1.00000
  O31 O 0.99511 0.67371 0.26130 1.00000
  O32 O 0.48591 0.67441 0.54511 1.00000
  O33 O 0.26335 0.65711 0.35122 1.00000
  O34 O 0.17301 0.64312 0.08165 1.00000
  O35 O 0.50489 0.67371 0.73870 1.00000
  O36 O 0.01409 0.67441 0.45489 1.00000
  O37 O 0.51409 0.82559 0.04511 1.00000
  O38 O 0.00489 0.82629 0.76130 1.00000
  O39 O 0.67301 0.85688 0.41835 1.00000
  O40 O 0.76335 0.84289 0.14878 1.00000
  O41 O 0.98591 0.82559 0.95489 1.00000
  O42 O 0.49511 0.82629 0.23870 1.00000
  O43 O 0.73665 0.84289 0.85122 1.00000
  O44 O 0.82699 0.85688 0.58165 1.00000
  O45 O 0.08287 0.93876 0.14840 1.00000
  O46 O 0.41713 0.93876 0.85160 1.00000
  O47 O 0.13367 0.94322 0.56109 1.00000
  O48 O 0.36633 0.94322 0.43891 1.00000

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