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KSrNb2O7

Alexandria ALEX

Alex-ID: agm004873418 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
KSrNb2O7
Alex-ID
agm004873418
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
184.30
ų
Cell a
3.9848
Å
Cell b
3.9848
Å
Cell c
11.9437
Å
α angle
99.60
°
β angle
99.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrNb2O7
K
1.00 · 9.1%
Sr
1.00 · 9.1%
Nb
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-2.8909
eV/atom
Corrected total energy
-89.4382
eV
Raw total energy
-84.5222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0952
Total magnetisation
1.0152
μB

Additional Information

Prototype ID

ABC2D7_241_spg119

Decomposition

K4Nb6O17 KSr2Nb3O10 KO4 KNbO3

Computed at

2022-07-01 08:18:41.045895

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: agm004873418).

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 agm004873418
data_agm004873418
_cell_length_a     3.98481
_cell_length_b     3.98481
_cell_length_c     11.94365
_cell_angle_alpha  99.60280
_cell_angle_beta   99.60280
_cell_angle_gamma  90.00000
_cell_volume       184.29636
_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 0.25000 0.75000 0.50000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.90163 0.90163 0.80325 1.00000
  Nb2 Nb 0.09837 0.09837 0.19675 1.00000
  O1 O 0.08160 0.58160 0.16320 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.41840 0.91840 0.83680 1.00000
  O4 O 0.82374 0.82374 0.64748 1.00000
  O5 O 0.58105 0.08105 0.16210 1.00000
  O6 O 0.17626 0.17626 0.35252 1.00000
  O7 O 0.91895 0.41895 0.83790 1.00000
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