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V4Ag2O11

Alexandria ALEX

Alex-ID: agm003221069 · Space group: C2/m (#12)

Basic Information

Formula
V4Ag2O11
Alex-ID
agm003221069
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.23
ų
Cell a
3.6162
Å
Cell b
7.9868
Å
Cell c
8.1156
Å
α angle
73.01
°
β angle
77.13
°
γ angle
76.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Ag2O11
O
11.00 · 64.7%
V
4.00 · 23.5%
Ag
2.00 · 11.8%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.9742
eV/atom
Corrected total energy
-130.2794
eV
Raw total energy
-115.8262
eV

Electronic Structure

Indirect band gap
1.0209
eV
Direct band gap
1.2144
eV
DOS at Fermi level
-0.0270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C11_9_spg12

Decomposition

V3AgO8 VAgO3

Computed at

2021-12-07 01:58:49.734897

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: agm003221069).

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 agm003221069
data_agm003221069
_cell_length_a     3.61620
_cell_length_b     7.98675
_cell_length_c     8.11561
_cell_angle_alpha  73.00565
_cell_angle_beta   77.12686
_cell_angle_gamma  76.91552
_cell_volume       215.22925
_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
  O1 O 0.50252 0.31491 0.68006 1.00000
  O2 O 0.49749 0.68509 0.31994 1.00000
  O3 O 0.68521 0.27624 0.35333 1.00000
  O4 O 0.31479 0.72376 0.64667 1.00000
  O5 O 0.82403 0.33724 0.01470 1.00000
  O6 O 0.17597 0.66276 0.98530 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.34908 0.08310 0.21873 1.00000
  O9 O 0.83463 0.92025 0.41048 1.00000
  O10 O 0.16537 0.07975 0.58952 1.00000
  O11 O 0.65092 0.91690 0.78126 1.00000
  V1 V 0.63513 0.15364 0.57609 1.00000
  V2 V 0.36487 0.84636 0.42391 1.00000
  V3 V 0.85439 0.13964 0.15159 1.00000
  V4 V 0.14561 0.86036 0.84841 1.00000
  Ag1 Ag 0.88279 0.50681 0.72760 1.00000
  Ag2 Ag 0.11720 0.49319 0.27240 1.00000
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