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NbSnO4

Alexandria ALEX

Alex-ID: agm002173564 · Space group: Cm (#8)

Basic Information

Formula
NbSnO4
Alex-ID
agm002173564
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
165.70
ų
Cell a
3.9074
Å
Cell b
6.9532
Å
Cell c
6.3601
Å
α angle
92.24
°
β angle
89.99
°
γ angle
106.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSnO4
Nb
2.00 · 16.7%
Sn
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-2.5176
eV/atom
Corrected total energy
-98.0225
eV
Raw total energy
-92.4042
eV

Electronic Structure

Indirect band gap
1.0198
eV
Direct band gap
1.3385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_283_spg8

Decomposition

Nb2SnO6 SnO2

Computed at

2018-06-15 19:42:16

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: agm002173564).

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 agm002173564
data_agm002173564
_cell_length_a     3.90743
_cell_length_b     6.95320
_cell_length_c     6.36006
_cell_angle_alpha  92.24450
_cell_angle_beta   89.98652
_cell_angle_gamma  106.31678
_cell_volume       165.69957
_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
  Nb1 Nb 0.05838 0.12189 0.24984 1.00000
  Nb2 Nb 0.91845 0.84014 0.78306 1.00000
  Sn1 Sn 0.20460 0.41258 0.79403 1.00000
  Sn2 Sn 0.77494 0.55470 0.28603 1.00000
  O1 O 0.96635 0.93666 0.50470 1.00000
  O2 O 0.16112 0.32580 0.48887 1.00000
  O3 O 0.91436 0.83318 0.10642 1.00000
  O4 O 0.05853 0.11961 0.89272 1.00000
  O5 O 0.21721 0.43851 0.11819 1.00000
  O6 O 0.75499 0.51345 0.79241 1.00000
  O7 O 0.37535 0.75421 0.76510 1.00000
  O8 O 0.57283 0.14928 0.21865 1.00000
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