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V2FeAgO7

Alexandria ALEX

Alex-ID: agm005284728 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V2FeAgO7
Alex-ID
agm005284728
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
298.76
ų
Cell a
5.7120
Å
Cell b
7.5973
Å
Cell c
7.8091
Å
α angle
115.59
°
β angle
89.41
°
γ angle
101.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2FeAgO7
V
4.00 · 18.2%
Fe
2.00 · 9.1%
Ag
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.9732
eV/atom
Corrected total energy
-171.9278
eV
Raw total energy
-149.9018
eV

Electronic Structure

Indirect band gap
1.5264
eV
Direct band gap
1.5414
eV
DOS at Fermi level
-0.0001
Total magnetisation
9.9775
μB

Additional Information

Prototype ID

ABC2D7_153_spg2

Decomposition

V4Fe2O13 VAg3O4 FeAgO2

Computed at

2023-05-09 06:07:14.671196

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: agm005284728).

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 agm005284728
data_agm005284728
_cell_length_a     5.71200
_cell_length_b     7.59731
_cell_length_c     7.80907
_cell_angle_alpha  115.59144
_cell_angle_beta   89.41174
_cell_angle_gamma  101.21337
_cell_volume       298.75864
_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 0.30739 0.22637 0.21075 1.00000
  V2 V 0.69261 0.77363 0.78925 1.00000
  V3 V 0.29535 0.21954 0.74674 1.00000
  V4 V 0.70465 0.78046 0.25326 1.00000
  Fe1 Fe 0.82509 0.31841 0.52253 1.00000
  Fe2 Fe 0.17491 0.68159 0.47747 1.00000
  Ag1 Ag 0.16478 0.66564 0.95476 1.00000
  Ag2 Ag 0.83522 0.33436 0.04524 1.00000
  O1 O 0.10406 0.36780 0.36259 1.00000
  O2 O 0.89594 0.63220 0.63741 1.00000
  O3 O 0.07633 0.34628 0.72623 1.00000
  O4 O 0.92367 0.65372 0.27377 1.00000
  O5 O 0.21572 0.97387 0.59576 1.00000
  O6 O 0.78428 0.02613 0.40424 1.00000
  O7 O 0.32695 0.25764 0.99142 1.00000
  O8 O 0.67305 0.74236 0.00858 1.00000
  O9 O 0.56762 0.32273 0.69664 1.00000
  O10 O 0.43238 0.67727 0.30336 1.00000
  O11 O 0.59026 0.29959 0.32430 1.00000
  O12 O 0.40974 0.70041 0.67570 1.00000
  O13 O 0.20715 0.98515 0.15165 1.00000
  O14 O 0.79285 0.01485 0.84835 1.00000
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