NaVCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm010353347 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaVCrP2(O4F)2

Alex-ID

agm010353347

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

365.59

Å³

Cell a

6.6707

Cell b

7.7510

Cell c

7.8068

α angle

115.05

β angle

90.71

γ angle

90.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaVCrP2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0215

eV/atom

Formation energy

-2.7039

eV/atom

Corrected total energy

-227.8920

Raw total energy

-209.2654

Electronic Structure

Indirect band gap

1.4337

Direct band gap

1.4887

DOS at Fermi level

-0.0002

Total magnetisation

7.9930

μB

Additional Information

Prototype ID

ABCD2E2F8_8_spg2

Decomposition

NaV2(PO4)3 NaCrF4 CrPO4

Computed at

2025-03-12 11:18:16

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: agm010353347).

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 agm010353347
data_agm010353347
_cell_length_a     6.67071
_cell_length_b     7.75095
_cell_length_c     7.80678
_cell_angle_alpha  115.04505
_cell_angle_beta   90.71122
_cell_angle_gamma  90.76851
_cell_volume       365.58571
_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 0.13694 0.80598 0.53790 1.00000
  Na2 Na 0.86306 0.19402 0.46210 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.26138 0.26349 0.75887 1.00000
  Cr2 Cr 0.73862 0.73651 0.24113 1.00000
  P1 P 0.12677 0.44455 0.19034 1.00000
  P2 P 0.36550 0.04720 0.31364 1.00000
  P3 P 0.63450 0.95280 0.68636 1.00000
  P4 P 0.87323 0.55545 0.80966 1.00000
  O1 O 0.24126 0.00853 0.12780 1.00000
  O2 O 0.28064 0.40244 0.03551 1.00000
  O3 O 0.21142 0.09805 0.47560 1.00000
  O4 O 0.98941 0.37157 0.76584 1.00000
  O5 O 0.24928 0.49176 0.38230 1.00000
  O6 O 0.51569 0.21700 0.35710 1.00000
  O7 O 0.01951 0.72343 0.83850 1.00000
  O8 O 0.52578 0.13636 0.72100 1.00000
  O9 O 0.47422 0.86364 0.27900 1.00000
  O10 O 0.98049 0.27657 0.16150 1.00000
  O11 O 0.48431 0.78300 0.64290 1.00000
  O12 O 0.75072 0.50824 0.61770 1.00000
  O13 O 0.01059 0.62843 0.23416 1.00000
  O14 O 0.78858 0.90195 0.52440 1.00000
  O15 O 0.71936 0.59756 0.96449 1.00000
  O16 O 0.75874 0.99147 0.87220 1.00000
  F1 F 0.14153 0.05212 0.80788 1.00000
  F2 F 0.62844 0.52774 0.29241 1.00000
  F3 F 0.37156 0.47226 0.70759 1.00000
  F4 F 0.85847 0.94788 0.19212 1.00000

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