NaVCr(P2O7)2

Alexandria ALEX

Alex-ID: agm011019782 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaVCr(P2O7)2

Alex-ID

agm011019782

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,074.00

Å³

Cell a

7.4110

Cell b

9.6311

Cell c

16.8994

α angle

101.61

β angle

96.43

γ angle

111.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaVCr(P2O7)2

4.00 · 4.8%

16.00 · 19.0%

56.00 · 66.7%

Energy & Stability

Energy above hull

0.0088

eV/atom

Formation energy

-2.6323

eV/atom

Corrected total energy

-665.5722

Raw total energy

-611.4640

Electronic Structure

Indirect band gap

1.2985

Direct band gap

1.3060

DOS at Fermi level

-0.0024

Total magnetisation

15.9956

μB

Additional Information

Prototype ID

ABCD4E14_7_spg1

Decomposition

NaV2(PO4)3 Cr(PO3)3 NaCrP2O7

Computed at

2025-02-08 20:33:07.744891

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: agm011019782).

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 agm011019782
data_agm011019782
_cell_length_a     7.41095
_cell_length_b     9.63113
_cell_length_c     16.89944
_cell_angle_alpha  101.60678
_cell_angle_beta   96.43133
_cell_angle_gamma  111.76300
_cell_volume       1073.99861
_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 0.25556 0.99797 0.46245 1.00000
  Na2 Na 0.33794 0.59580 0.71394 1.00000
  Na3 Na 0.09149 0.34923 0.21055 1.00000
  Na4 Na 0.51859 0.25718 0.96238 1.00000
  V1 V 0.72740 0.99445 0.50211 1.00000
  V2 V 0.46780 0.74484 0.00323 1.00000
  V3 V 0.22152 0.49248 0.49810 1.00000
  V4 V 0.98020 0.24036 0.99666 1.00000
  Cr1 Cr 0.14584 0.87957 0.24762 1.00000
  Cr2 Cr 0.89802 0.63053 0.75146 1.00000
  Cr3 Cr 0.65111 0.38192 0.25289 1.00000
  Cr4 Cr 0.39958 0.13059 0.74889 1.00000
  P1 P 0.35238 0.85196 0.59924 1.00000
  P2 P 0.09617 0.60332 0.09410 1.00000
  P3 P 0.76289 0.87438 0.88477 1.00000
  P4 P 0.51918 0.63014 0.38388 1.00000
  P5 P 0.98910 0.88067 0.63523 1.00000
  P6 P 0.73468 0.62657 0.13156 1.00000
  P7 P 0.36398 0.87381 0.85048 1.00000
  P8 P 0.11779 0.62295 0.34817 1.00000
  P9 P 0.85650 0.35696 0.59317 1.00000
  P10 P 0.61395 0.10411 0.09848 1.00000
  P11 P 0.26672 0.38385 0.87850 1.00000
  P12 P 0.01104 0.13044 0.37948 1.00000
  P13 P 0.49105 0.37256 0.62911 1.00000
  P14 P 0.24605 0.12556 0.13206 1.00000
  P15 P 0.86404 0.35968 0.84013 1.00000
  P16 P 0.60871 0.11153 0.34312 1.00000
  O1 O 0.57643 0.93555 0.09457 1.00000
  O2 O 0.43881 0.98506 0.27883 1.00000
  O3 O 0.15111 0.97091 0.15078 1.00000
  O4 O 0.83477 0.90762 0.57915 1.00000
  O5 O 0.57642 0.64544 0.07333 1.00000
  O6 O 0.63428 0.80692 0.41452 1.00000
  O7 O 0.46524 0.91632 0.53484 1.00000
  O8 O 0.21439 0.66733 0.03100 1.00000
  O9 O 0.44096 0.94826 0.68745 1.00000
  O10 O 0.18585 0.69823 0.18255 1.00000
  O11 O 0.14026 0.78530 0.34556 1.00000
  O12 O 0.85425 0.76682 0.20384 1.00000
  O13 O 0.13987 0.85955 0.57266 1.00000
  O14 O 0.88117 0.60184 0.06803 1.00000
  O15 O 0.55859 0.84569 0.82558 1.00000
  O16 O 0.31247 0.59601 0.32349 1.00000
  O17 O 0.70837 0.81374 0.96037 1.00000
  O18 O 0.46336 0.56428 0.45844 1.00000
  O19 O 0.32042 0.68178 0.59284 1.00000
  O20 O 0.07021 0.43305 0.08621 1.00000
  O21 O 0.36705 0.85991 0.93932 1.00000
  O22 O 0.12112 0.60877 0.43723 1.00000
  O23 O 0.19592 0.74297 0.78596 1.00000
  O24 O 0.94919 0.49139 0.28453 1.00000
  O25 O 0.89595 0.72835 0.65746 1.00000
  O26 O 0.64500 0.47431 0.15520 1.00000
  O27 O 0.86602 0.79756 0.83211 1.00000
  O28 O 0.62581 0.55594 0.33156 1.00000
  O29 O 0.33296 0.40185 0.57636 1.00000
  O30 O 0.09285 0.16120 0.08003 1.00000
  O31 O 0.36691 0.56059 0.90441 1.00000
  O32 O 0.12029 0.30802 0.40353 1.00000
  O33 O 0.96882 0.41439 0.52754 1.00000
  O34 O 0.72138 0.16439 0.03174 1.00000
  O35 O 0.95800 0.46121 0.67983 1.00000
  O36 O 0.71463 0.21221 0.18439 1.00000
  O37 O 0.89337 0.52446 0.84182 1.00000
  O38 O 0.64155 0.27719 0.34407 1.00000
  O39 O 0.60166 0.51006 0.70533 1.00000
  O40 O 0.35589 0.26275 0.20867 1.00000
  O41 O 0.64422 0.36241 0.56882 1.00000
  O42 O 0.40307 0.11692 0.07313 1.00000
  O43 O 0.05878 0.33252 0.81756 1.00000
  O44 O 0.80314 0.08343 0.32036 1.00000
  O45 O 0.22574 0.31801 0.95519 1.00000
  O46 O 0.97324 0.06978 0.45743 1.00000
  O47 O 0.82174 0.18673 0.58671 1.00000
  O48 O 0.85673 0.33595 0.92886 1.00000
  O49 O 0.59924 0.08751 0.43126 1.00000
  O50 O 0.69340 0.23205 0.77715 1.00000
  O51 O 0.40046 0.21703 0.64856 1.00000
  O52 O 0.38783 0.31336 0.83139 1.00000
  O53 O 0.12761 0.05685 0.33135 1.00000
  O54 O 0.88747 0.05165 0.91402 1.00000
  O55 O 0.39096 0.03743 0.84767 1.00000
  O56 O 0.10829 0.01977 0.70831 1.00000

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