SrMnV2(AgO4)2

Alexandria ALEX

Alex-ID: agm003234751 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

SrMnV2(AgO4)2

Alex-ID

agm003234751

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

400.07

Å³

Cell a

5.6620

Cell b

5.8205

Cell c

13.8967

α angle

90.95

β angle

90.00

γ angle

60.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrMnV2(AgO4)2

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0195

eV/atom

Formation energy

-2.1195

eV/atom

Corrected total energy

-208.2747

Raw total energy

-186.9484

Electronic Structure

Indirect band gap

1.8936

Direct band gap

2.1927

DOS at Fermi level

0.0000

Total magnetisation

9.9790

μB

Additional Information

Prototype ID

ABC2D2E8_66_spg15

Decomposition

Sr2V2O7 Mn4Ag3O8 SrMnV2O7 VAg3O4 Ag

Computed at

2021-12-14 22:22:18.990406

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: agm003234751).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003234751
data_agm003234751
_cell_length_a     5.66195
_cell_length_b     5.82046
_cell_length_c     13.89666
_cell_angle_alpha  90.95275
_cell_angle_beta   90.00000
_cell_angle_gamma  60.89683
_cell_volume       400.07356
_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
  Sr1 Sr 0.92434 1.00000 0.25000 1.00000
  Sr2 Sr 0.07566 0.00000 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 0.36348 0.35087 0.87130 1.00000
  V2 V 0.71435 0.64913 0.62870 1.00000
  V3 V 0.63652 0.64913 0.12870 1.00000
  V4 V 0.28565 0.35087 0.37130 1.00000
  Ag1 Ag 0.61128 0.68736 0.40018 1.00000
  Ag2 Ag 0.29864 0.31264 0.09982 1.00000
  Ag3 Ag 0.38872 0.31264 0.59982 1.00000
  Ag4 Ag 0.70136 0.68736 0.90018 1.00000
  O1 O 0.56741 0.20819 0.44761 1.00000
  O2 O 0.77560 0.79181 0.05239 1.00000
  O3 O 0.43259 0.79181 0.55239 1.00000
  O4 O 0.22440 0.20819 0.94761 1.00000
  O5 O 0.71570 0.69500 0.24497 1.00000
  O6 O 0.41069 0.30500 0.25503 1.00000
  O7 O 0.28430 0.30500 0.75503 1.00000
  O8 O 0.58931 0.69500 0.74497 1.00000
  O9 O 0.78672 0.30880 0.10420 1.00000
  O10 O 0.09552 0.69120 0.39580 1.00000
  O11 O 0.21328 0.69120 0.89580 1.00000
  O12 O 0.90448 0.30880 0.60420 1.00000
  O13 O 0.28269 0.80475 0.11625 1.00000
  O14 O 0.08744 0.19525 0.38375 1.00000
  O15 O 0.71731 0.19525 0.88375 1.00000
  O16 O 0.91256 0.80475 0.61625 1.00000

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