V9(P2O7)8

Alexandria ALEX

Alex-ID: agm005247447 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

V9(P2O7)8

Alex-ID

agm005247447

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,119.40

Å³

Cell a

10.7307

Cell b

9.8837

Cell c

12.8206

α angle

83.38

β angle

66.62

γ angle

110.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V9(P2O7)8

9.00 · 11.1%

16.00 · 19.8%

56.00 · 69.1%

Energy & Stability

Energy above hull

0.0694

eV/atom

Formation energy

-2.5748

eV/atom

Corrected total energy

-654.8435

Raw total energy

-600.3773

Electronic Structure

Indirect band gap

0.0154

Direct band gap

0.0179

DOS at Fermi level

7.0401

Total magnetisation

13.0000

μB

Additional Information

Prototype ID

A9B16C56_0_spg2

Decomposition

VP2O7 VPO4 V(PO3)3

Computed at

2024-10-10 23:47:10

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: agm005247447).

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 agm005247447
data_agm005247447
_cell_length_a     10.73065
_cell_length_b     9.88367
_cell_length_c     12.82058
_cell_angle_alpha  83.38487
_cell_angle_beta   66.61880
_cell_angle_gamma  110.25435
_cell_volume       1119.39699
_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
  V1 V 0.04701 0.05626 0.18982 1.00000
  V2 V 0.20162 0.80762 0.56984 1.00000
  V3 V 0.44809 0.44767 0.29314 1.00000
  V4 V 0.30830 0.70954 0.92485 1.00000
  V5 V 0.50000 0.50000 0.50000 1.00000
  V6 V 0.69170 0.29046 0.07515 1.00000
  V7 V 0.55191 0.55233 0.70686 1.00000
  V8 V 0.79838 0.19238 0.43016 1.00000
  V9 V 0.95299 0.94374 0.81018 1.00000
  P1 P 0.06364 0.74394 0.16908 1.00000
  P2 P 0.09202 0.27168 0.37394 1.00000
  P3 P 0.28086 0.96126 0.76188 1.00000
  P4 P 0.20327 0.14220 0.52191 1.00000
  P5 P 0.44555 0.75382 0.33734 1.00000
  P6 P 0.22149 0.53647 0.73215 1.00000
  P7 P 0.39969 0.21708 0.13061 1.00000
  P8 P 0.69631 0.62547 0.01131 1.00000
  P9 P 0.30369 0.37453 0.98869 1.00000
  P10 P 0.60031 0.78292 0.86939 1.00000
  P11 P 0.77851 0.46353 0.26785 1.00000
  P12 P 0.55445 0.24618 0.66266 1.00000
  P13 P 0.79673 0.85780 0.47809 1.00000
  P14 P 0.71914 0.03874 0.23812 1.00000
  P15 P 0.90798 0.72832 0.62606 1.00000
  P16 P 0.93636 0.25606 0.83092 1.00000
  O1 O 0.07320 0.90107 0.12301 1.00000
  O2 O 0.15558 0.70971 0.05129 1.00000
  O3 O 0.09836 0.71251 0.26610 1.00000
  O4 O 0.03944 0.70083 0.53778 1.00000
  O5 O 0.01729 0.19767 0.29966 1.00000
  O6 O 0.16297 0.22562 0.04359 1.00000
  O7 O 0.27336 0.51029 0.01228 1.00000
  O8 O 0.12202 0.94074 0.83666 1.00000
  O9 O 0.24540 0.40301 0.30366 1.00000
  O10 O 0.10881 0.14681 0.45051 1.00000
  O11 O 0.41076 0.74464 0.23828 1.00000
  O12 O 0.16882 0.60537 0.65608 1.00000
  O13 O 0.40095 0.35837 0.05415 1.00000
  O14 O 0.10391 0.11100 0.65270 1.00000
  O15 O 0.23934 0.09884 0.20271 1.00000
  O16 O 0.35856 0.81150 0.43559 1.00000
  O17 O 0.29169 0.88895 0.65880 1.00000
  O18 O 0.10944 0.36487 0.79984 1.00000
  O19 O 0.23224 0.61394 0.82660 1.00000
  O20 O 0.43734 0.59804 0.39879 1.00000
  O21 O 0.60238 0.60009 0.14434 1.00000
  O22 O 0.33855 0.30262 0.46855 1.00000
  O23 O 0.25152 0.01789 0.48902 1.00000
  O24 O 0.35245 0.90515 0.82778 1.00000
  O25 O 0.52030 0.17478 0.04827 1.00000
  O26 O 0.47452 0.28647 0.20703 1.00000
  O27 O 0.61974 0.86210 0.30035 1.00000
  O28 O 0.37653 0.53320 0.65612 1.00000
  O29 O 0.62347 0.46680 0.34388 1.00000
  O30 O 0.38026 0.13790 0.69965 1.00000
  O31 O 0.52548 0.71353 0.79297 1.00000
  O32 O 0.47970 0.82522 0.95173 1.00000
  O33 O 0.64755 0.09485 0.17222 1.00000
  O34 O 0.74848 0.98211 0.51098 1.00000
  O35 O 0.66145 0.69738 0.53145 1.00000
  O36 O 0.39762 0.39991 0.85566 1.00000
  O37 O 0.56266 0.40196 0.60121 1.00000
  O38 O 0.76776 0.38606 0.17340 1.00000
  O39 O 0.89056 0.63513 0.20016 1.00000
  O40 O 0.70831 0.11105 0.34120 1.00000
  O41 O 0.64144 0.18850 0.56441 1.00000
  O42 O 0.76066 0.90116 0.79729 1.00000
  O43 O 0.89609 0.88900 0.34730 1.00000
  O44 O 0.59905 0.64163 0.94585 1.00000
  O45 O 0.83118 0.39463 0.34392 1.00000
  O46 O 0.58924 0.25536 0.76172 1.00000
  O47 O 0.89119 0.85319 0.54949 1.00000
  O48 O 0.75460 0.59699 0.69634 1.00000
  O49 O 0.87798 0.05926 0.16334 1.00000
  O50 O 0.72664 0.48971 0.98772 1.00000
  O51 O 0.83703 0.77438 0.95641 1.00000
  O52 O 0.98271 0.80233 0.70034 1.00000
  O53 O 0.96056 0.29917 0.46222 1.00000
  O54 O 0.90164 0.28749 0.73390 1.00000
  O55 O 0.84442 0.29029 0.94871 1.00000
  O56 O 0.92680 0.09893 0.87699 1.00000

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