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KSmV4O12

Alexandria ALEX

Alex-ID: agm005277975 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KSmV4O12
Alex-ID
agm005277975
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
261.40
ų
Cell a
6.2456
Å
Cell b
6.2456
Å
Cell c
7.2274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSmV4O12
K
1.00 · 5.6%
Sm
1.00 · 5.6%
V
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-2.5571
eV/atom
Corrected total energy
-147.8263
eV
Raw total energy
-132.6708
eV

Electronic Structure

Indirect band gap
0.7237
eV
Direct band gap
0.7251
eV
DOS at Fermi level
-0.0805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D12_106_spg38

Decomposition

KV3O8 SmVO4

Computed at

2023-05-07 17:10:46.084219

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: agm005277975).

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 agm005277975
data_agm005277975
_cell_length_a     6.24561
_cell_length_b     6.24561
_cell_length_c     7.22739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.99703
_cell_volume       261.39991
_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
  K1 K 0.02030 0.97970 0.00000 1.00000
  Sm1 Sm 0.57276 0.42724 0.50000 1.00000
  V1 V 0.04880 0.46648 0.74639 1.00000
  V2 V 0.04880 0.46648 0.25361 1.00000
  V3 V 0.53352 0.95120 0.25361 1.00000
  V4 V 0.53352 0.95120 0.74639 1.00000
  O1 O 0.22459 0.32646 0.70000 1.00000
  O2 O 0.67354 0.77541 0.70000 1.00000
  O3 O 0.67354 0.77541 0.30000 1.00000
  O4 O 0.22459 0.32646 0.30000 1.00000
  O5 O 0.72811 0.27189 0.73561 1.00000
  O6 O 0.22745 0.77255 0.78116 1.00000
  O7 O 0.22745 0.77255 0.21884 1.00000
  O8 O 0.72811 0.27189 0.26439 1.00000
  O9 O 0.02135 0.42835 0.00000 1.00000
  O10 O 0.98877 0.54386 0.50000 1.00000
  O11 O 0.57165 0.97865 0.00000 1.00000
  O12 O 0.45614 0.01123 0.50000 1.00000
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