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V2Zn3H2O11

Alexandria ALEX

Alex-ID: agm005258038 · Space group: C2 (#5)

Basic Information

Formula
V2Zn3H2O11
Alex-ID
agm005258038
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
248.68
ų
Cell a
6.2688
Å
Cell b
6.2688
Å
Cell c
7.7058
Å
α angle
94.45
°
β angle
94.45
°
γ angle
55.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Zn3H2O11
V
2.00 · 11.1%
Zn
3.00 · 16.7%
H
2.00 · 11.1%
O
11.00 · 61.1%

Energy & Stability

Energy above hull
0.2580
eV/atom
Formation energy
-1.5306
eV/atom
Corrected total energy
-110.6423
eV
Raw total energy
-99.5531
eV

Electronic Structure

Indirect band gap
0.9379
eV
Direct band gap
0.9556
eV
DOS at Fermi level
-0.0573
Total magnetisation
4.0802
μB

Additional Information

Prototype ID

A2B2C3D11_2_spg5

Decomposition

Zn(HO)2 V2Zn2O7 ZnO6 H2O

Computed at

2023-05-07 14:43:42.481678

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: agm005258038).

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 agm005258038
data_agm005258038
_cell_length_a     6.26879
_cell_length_b     6.26879
_cell_length_c     7.70582
_cell_angle_alpha  94.44556
_cell_angle_beta   94.44556
_cell_angle_gamma  55.52645
_cell_volume       248.68270
_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 0.00928 0.96481 0.23083 1.00000
  V2 V 0.03519 0.99072 0.76917 1.00000
  Zn1 Zn 0.53163 0.46837 0.50000 1.00000
  Zn2 Zn 0.55012 0.91319 0.39360 1.00000
  Zn3 Zn 0.08681 0.44988 0.60640 1.00000
  H1 H 0.64357 0.76926 0.70321 1.00000
  H2 H 0.23074 0.35643 0.29679 1.00000
  O1 O 0.18727 0.14121 0.72756 1.00000
  O2 O 0.21257 0.67407 0.67714 1.00000
  O3 O 0.73407 0.16210 0.67342 1.00000
  O4 O 0.85879 0.81273 0.27244 1.00000
  O5 O 0.83790 0.26593 0.32658 1.00000
  O6 O 0.32593 0.78743 0.32286 1.00000
  O7 O 0.70523 0.66478 0.58960 1.00000
  O8 O 0.33522 0.29477 0.41040 1.00000
  O9 O 0.02192 0.97808 0.00000 1.00000
  O10 O 0.56248 0.97273 0.87860 1.00000
  O11 O 0.02727 0.43752 0.12140 1.00000
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