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V2P3O10

Alexandria ALEX

Alex-ID: agm005274618 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
V2P3O10
Alex-ID
agm005274618
Elements
3
Sites
30
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
363.90
ų
Cell a
8.4695
Å
Cell b
4.8019
Å
Cell c
9.0436
Å
α angle
81.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2P3O10
V
4.00 · 13.3%
P
6.00 · 20.0%
O
20.00 · 66.7%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-2.6136
eV/atom
Corrected total energy
-246.5044
eV
Raw total energy
-225.7306
eV

Electronic Structure

Indirect band gap
0.8735
eV
Direct band gap
0.8834
eV
DOS at Fermi level
-0.1570
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B3C10_5_spg11

Decomposition

VPO4 VP2 V(PO3)3

Computed at

2023-05-14 05:53:11.729777

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: agm005274618).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005274618
data_agm005274618
_cell_length_a     8.46953
_cell_length_b     4.80193
_cell_length_c     9.04355
_cell_angle_alpha  81.65094
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.90355
_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 0.07733 0.96020 0.33271 1.00000
  V2 V 0.42267 0.96020 0.33271 1.00000
  V3 V 0.57733 0.03980 0.66729 1.00000
  V4 V 0.92267 0.03980 0.66729 1.00000
  P1 P 0.25000 0.67039 0.81310 1.00000
  P2 P 0.75000 0.60829 0.45644 1.00000
  P3 P 0.75000 0.46204 0.85441 1.00000
  P4 P 0.25000 0.53796 0.14559 1.00000
  P5 P 0.25000 0.39171 0.54356 1.00000
  P6 P 0.75000 0.32961 0.18690 1.00000
  O1 O 0.09933 0.83188 0.78523 1.00000
  O2 O 0.40067 0.83188 0.78523 1.00000
  O3 O 0.75000 0.77531 0.77377 1.00000
  O4 O 0.59862 0.77004 0.48687 1.00000
  O5 O 0.90138 0.77004 0.48687 1.00000
  O6 O 0.25000 0.69543 0.45797 1.00000
  O7 O 0.09821 0.68653 0.17665 1.00000
  O8 O 0.40179 0.68653 0.17665 1.00000
  O9 O 0.25000 0.48669 0.97285 1.00000
  O10 O 0.75000 0.58991 0.28306 1.00000
  O11 O 0.25000 0.41009 0.71694 1.00000
  O12 O 0.75000 0.51331 0.02715 1.00000
  O13 O 0.59821 0.31347 0.82335 1.00000
  O14 O 0.90179 0.31347 0.82335 1.00000
  O15 O 0.75000 0.30457 0.54203 1.00000
  O16 O 0.90067 0.16812 0.21477 1.00000
  O17 O 0.40138 0.22996 0.51313 1.00000
  O18 O 0.25000 0.22469 0.22623 1.00000
  O19 O 0.59933 0.16812 0.21477 1.00000
  O20 O 0.09862 0.22996 0.51313 1.00000
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