V2H15(NO4)3

Alexandria ALEX

Alex-ID: agm005227986 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

V2H15(NO4)3

Alex-ID

agm005227986

Elements

Sites

128

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,209.92

Å³

Cell a

7.4278

Cell b

10.0616

Cell c

16.3914

α angle

90.00

β angle

99.01

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V2H15(NO4)3

8.00 · 6.3%

60.00 · 46.9%

12.00 · 9.4%

48.00 · 37.5%

Energy & Stability

Energy above hull

0.3025

eV/atom

Formation energy

-1.1603

eV/atom

Corrected total energy

-749.2801

Raw total energy

-702.1142

Electronic Structure

Indirect band gap

2.6778

Direct band gap

2.6961

DOS at Fermi level

0.0000

Total magnetisation

0.3467

μB

Additional Information

Prototype ID

A2B3C12D15_4_spg14

Decomposition

V3N2O7 VO2 H2O N2

Computed at

2024-10-19 21:55:49

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: agm005227986).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005227986
data_agm005227986
_cell_length_a     7.42781
_cell_length_b     10.06165
_cell_length_c     16.39143
_cell_angle_alpha  90.00000
_cell_angle_beta   99.00839
_cell_angle_gamma  90.00000
_cell_volume       1209.91951
_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 0.23182 0.80084 0.96563 1.00000
  V2 V 0.76818 0.30084 0.53437 1.00000
  V3 V 0.76818 0.19916 0.03437 1.00000
  V4 V 0.23182 0.69916 0.46563 1.00000
  V5 V 0.28364 0.63545 0.81293 1.00000
  V6 V 0.71636 0.13545 0.68707 1.00000
  V7 V 0.71636 0.36455 0.18707 1.00000
  V8 V 0.28364 0.86455 0.31293 1.00000
  H1 H 0.60690 0.70197 0.66635 1.00000
  H2 H 0.39310 0.20197 0.83365 1.00000
  H3 H 0.39310 0.29803 0.33365 1.00000
  H4 H 0.60690 0.79803 0.16635 1.00000
  H5 H 0.71409 0.77207 0.59324 1.00000
  H6 H 0.28591 0.27207 0.90676 1.00000
  H7 H 0.28591 0.22793 0.40676 1.00000
  H8 H 0.71409 0.72793 0.09324 1.00000
  H9 H 0.74845 0.60763 0.61785 1.00000
  H10 H 0.25155 0.10763 0.88215 1.00000
  H11 H 0.25155 0.39237 0.38215 1.00000
  H12 H 0.74845 0.89237 0.11785 1.00000
  H13 H 0.83634 0.72513 0.68537 1.00000
  H14 H 0.16366 0.22513 0.81463 1.00000
  H15 H 0.16366 0.27487 0.31463 1.00000
  H16 H 0.83634 0.77487 0.18537 1.00000
  H17 H 0.23202 0.43707 0.68030 1.00000
  H18 H 0.76798 0.93707 0.81970 1.00000
  H19 H 0.76798 0.56293 0.31970 1.00000
  H20 H 0.23202 0.06293 0.18030 1.00000
  H21 H 0.32916 0.48716 0.59837 1.00000
  H22 H 0.67084 0.98716 0.90163 1.00000
  H23 H 0.67084 0.51284 0.40163 1.00000
  H24 H 0.32916 0.01284 0.09837 1.00000
  H25 H 0.15925 0.37220 0.58339 1.00000
  H26 H 0.84075 0.87220 0.91661 1.00000
  H27 H 0.84075 0.62780 0.41661 1.00000
  H28 H 0.15925 0.12780 0.08339 1.00000
  H29 H 0.36456 0.33091 0.63890 1.00000
  H30 H 0.63544 0.83091 0.86110 1.00000
  H31 H 0.63544 0.66909 0.36110 1.00000
  H32 H 0.36456 0.16909 0.13890 1.00000
  H33 H 0.07930 0.03229 0.66772 1.00000
  H34 H 0.92070 0.53229 0.83228 1.00000
  H35 H 0.92070 0.96771 0.33228 1.00000
  H36 H 0.07930 0.46771 0.16772 1.00000
  H37 H 0.15410 0.89658 0.61952 1.00000
  H38 H 0.84590 0.39658 0.88048 1.00000
  H39 H 0.84590 0.10342 0.38048 1.00000
  H40 H 0.15410 0.60342 0.11952 1.00000
  H41 H 0.15703 0.89211 0.72249 1.00000
  H42 H 0.84297 0.39211 0.77751 1.00000
  H43 H 0.84297 0.10789 0.27751 1.00000
  H44 H 0.15703 0.60789 0.22249 1.00000
  H45 H 0.30276 0.99653 0.68244 1.00000
  H46 H 0.69724 0.49653 0.81756 1.00000
  H47 H 0.69724 0.00347 0.31756 1.00000
  H48 H 0.30276 0.50347 0.18244 1.00000
  H49 H 0.49031 0.63240 0.95499 1.00000
  H50 H 0.50969 0.13240 0.54501 1.00000
  H51 H 0.50969 0.36760 0.04501 1.00000
  H52 H 0.49031 0.86760 0.45499 1.00000
  H53 H 0.83769 0.62858 0.99698 1.00000
  H54 H 0.16231 0.12858 0.50302 1.00000
  H55 H 0.16231 0.37142 0.00302 1.00000
  H56 H 0.83769 0.87142 0.49698 1.00000
  H57 H 0.70280 0.51960 0.02675 1.00000
  H58 H 0.29720 0.01960 0.47325 1.00000
  H59 H 0.29720 0.48040 0.97325 1.00000
  H60 H 0.70280 0.98040 0.52675 1.00000
  N1 N 0.72605 0.70227 0.64078 1.00000
  N2 N 0.27395 0.20227 0.85922 1.00000
  N3 N 0.27395 0.29773 0.35922 1.00000
  N4 N 0.72605 0.79773 0.14078 1.00000
  N5 N 0.27070 0.40726 0.62477 1.00000
  N6 N 0.72930 0.90726 0.87523 1.00000
  N7 N 0.72930 0.59274 0.37523 1.00000
  N8 N 0.27070 0.09274 0.12477 1.00000
  N9 N 0.17431 0.95368 0.67334 1.00000
  N10 N 0.82569 0.45368 0.82666 1.00000
  N11 N 0.82569 0.04632 0.32666 1.00000
  N12 N 0.17431 0.54632 0.17334 1.00000
  O1 O 0.38166 0.85634 0.04266 1.00000
  O2 O 0.61834 0.35634 0.45734 1.00000
  O3 O 0.61834 0.14366 0.95734 1.00000
  O4 O 0.38166 0.64366 0.54266 1.00000
  O5 O 0.25194 0.47612 0.79048 1.00000
  O6 O 0.74806 0.97612 0.70952 1.00000
  O7 O 0.74806 0.52388 0.20952 1.00000
  O8 O 0.25194 0.02388 0.29048 1.00000
  O9 O 0.70970 0.61214 0.00466 1.00000
  O10 O 0.29030 0.11214 0.49534 1.00000
  O11 O 0.29030 0.38786 0.99534 1.00000
  O12 O 0.70970 0.88786 0.50466 1.00000
  O13 O 0.35498 0.62766 0.93812 1.00000
  O14 O 0.64502 0.12766 0.56188 1.00000
  O15 O 0.64502 0.37234 0.06188 1.00000
  O16 O 0.35498 0.87234 0.43812 1.00000
  O17 O 0.17718 0.94334 0.88945 1.00000
  O18 O 0.82282 0.44334 0.61055 1.00000
  O19 O 0.82282 0.05666 0.11055 1.00000
  O20 O 0.17718 0.55666 0.38945 1.00000
  O21 O 0.32611 0.86161 0.86908 1.00000
  O22 O 0.67389 0.36161 0.63092 1.00000
  O23 O 0.67389 0.13839 0.13092 1.00000
  O24 O 0.32611 0.63839 0.36908 1.00000
  O25 O 0.00635 0.82693 0.00527 1.00000
  O26 O 0.99365 0.32693 0.49473 1.00000
  O27 O 0.99365 0.17307 0.99473 1.00000
  O28 O 0.00635 0.67307 0.50527 1.00000
  O29 O 0.06616 0.68736 0.01447 1.00000
  O30 O 0.93384 0.18736 0.48553 1.00000
  O31 O 0.93384 0.31264 0.98553 1.00000
  O32 O 0.06616 0.81264 0.51447 1.00000
  O33 O 0.42362 0.69939 0.73358 1.00000
  O34 O 0.57638 0.19939 0.76642 1.00000
  O35 O 0.57638 0.30061 0.26642 1.00000
  O36 O 0.42362 0.80061 0.23358 1.00000
  O37 O 0.53860 0.66646 0.81211 1.00000
  O38 O 0.46140 0.16646 0.68789 1.00000
  O39 O 0.46140 0.33354 0.18789 1.00000
  O40 O 0.53860 0.83354 0.31211 1.00000
  O41 O 0.06652 0.72005 0.75837 1.00000
  O42 O 0.93348 0.22005 0.74163 1.00000
  O43 O 0.93348 0.27995 0.24163 1.00000
  O44 O 0.06652 0.77995 0.25837 1.00000
  O45 O 0.04766 0.68219 0.84293 1.00000
  O46 O 0.95234 0.18219 0.65707 1.00000
  O47 O 0.95234 0.31781 0.15707 1.00000
  O48 O 0.04766 0.81781 0.34293 1.00000

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