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SmV2AgO8

Alexandria ALEX

Alex-ID: agm004916331 · Space group: P-3m1 (#164)

Basic Information

Formula
SmV2AgO8
Alex-ID
agm004916331
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
188.92
ų
Cell a
5.9037
Å
Cell b
5.9037
Å
Cell c
6.2588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmV2AgO8
Sm
1.00 · 8.3%
V
2.00 · 16.7%
Ag
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
-2.1770
eV/atom
Corrected total energy
-91.6013
eV
Raw total energy
-82.6190
eV

Electronic Structure

Indirect band gap
0.2986
eV
Direct band gap
0.3784
eV
DOS at Fermi level
0.9744
Total magnetisation
2.0584
μB

Additional Information

Prototype ID

ABC2D8_183_spg164

Decomposition

V3AgO8 VAgO3 AgO5 SmVO4

Computed at

2023-01-07 02:02:06.961129

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: agm004916331).

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 agm004916331
data_agm004916331
_cell_length_a     5.90370
_cell_length_b     5.90370
_cell_length_c     6.25881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.91690
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  V1 V 0.66667 0.33333 0.34275 1.00000
  V2 V 0.33333 0.66667 0.65725 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  O1 O 0.83386 0.16614 0.25623 1.00000
  O2 O 0.83386 0.66772 0.25623 1.00000
  O3 O 0.33228 0.16614 0.25623 1.00000
  O4 O 0.66772 0.83386 0.74377 1.00000
  O5 O 0.33333 0.66667 0.39574 1.00000
  O6 O 0.66667 0.33333 0.60426 1.00000
  O7 O 0.16614 0.83386 0.74377 1.00000
  O8 O 0.16614 0.33228 0.74377 1.00000
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