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V2ZnP2(H4O7)2

Alexandria ALEX

Alex-ID: agm006296309 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
V2ZnP2(H4O7)2
Alex-ID
agm006296309
Elements
5
Sites
27
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
272.44
ų
Cell a
8.1237
Å
Cell b
8.1237
Å
Cell c
8.1237
Å
α angle
134.05
°
β angle
134.05
°
γ angle
67.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2ZnP2(H4O7)2
V
2.00 · 7.4%
Zn
1.00 · 3.7%
P
2.00 · 7.4%
H
8.00 · 29.6%
O
14.00 · 51.9%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.0055
eV/atom
Corrected total energy
-179.8169
eV
Raw total energy
-166.6208
eV

Electronic Structure

Indirect band gap
2.3413
eV
Direct band gap
2.5242
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D8E14_1_spg1

Decomposition

V4O9 VPHO5 VP(H2O3)2 Zn3(PO4)2 H2O

Computed at

2025-02-05 09:54:41

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: agm006296309).

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 agm006296309
data_agm006296309
_cell_length_a     8.12372
_cell_length_b     8.12372
_cell_length_c     8.12372
_cell_angle_alpha  134.04973
_cell_angle_beta   134.04973
_cell_angle_gamma  67.01034
_cell_volume       272.44169
_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 0.72184 0.72184 0.00000 1.00000
  V2 V 0.27816 0.27816 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75000 0.25000 0.50000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  H1 H 0.76459 0.29986 0.18343 1.00000
  H2 H 0.11643 0.58116 0.81657 1.00000
  H3 H 0.29986 0.11643 0.53527 1.00000
  H4 H 0.58116 0.76459 0.46473 1.00000
  H5 H 0.23541 0.70014 0.81657 1.00000
  H6 H 0.88357 0.41884 0.18343 1.00000
  H7 H 0.70014 0.88357 0.46473 1.00000
  H8 H 0.41884 0.23541 0.53527 1.00000
  O1 O 0.70514 0.98623 0.32794 1.00000
  O2 O 0.65829 0.37720 0.67206 1.00000
  O3 O 0.98623 0.65829 0.28109 1.00000
  O4 O 0.37720 0.70514 0.71891 1.00000
  O5 O 0.29486 0.01377 0.67206 1.00000
  O6 O 0.34171 0.62280 0.32794 1.00000
  O7 O 0.01377 0.34171 0.71891 1.00000
  O8 O 0.62280 0.29486 0.28109 1.00000
  O9 O 0.84294 0.84294 0.00000 1.00000
  O10 O 0.15706 0.15706 0.00000 1.00000
  O11 O 0.80743 0.27040 0.07784 1.00000
  O12 O 0.19257 0.72960 0.92216 1.00000
  O13 O 0.27040 0.19257 0.46297 1.00000
  O14 O 0.72960 0.80743 0.53703 1.00000
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