Navigation

HEAS Data Platform · Materials Science Database

KNdSnWO6

Alexandria ALEX

Alex-ID: agm005248236 · Space group: P4_2/mmc (#131)

Alexandria Database API

Basic Information

Formula
KNdSnWO6
Alex-ID
agm005248236
Elements
5
Sites
20
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
313.20
ų
Cell a
6.0569
Å
Cell b
6.0569
Å
Cell c
8.5373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNdSnWO6
K
2.00 · 10.0%
Nd
2.00 · 10.0%
Sn
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
-2.3990
eV/atom
Corrected total energy
-153.1392
eV
Raw total energy
-136.0097
eV

Electronic Structure

Indirect band gap
2.0197
eV
Direct band gap
2.1252
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Nd2Sn2O7 K2W2O7 K2WO4 W

Computed at

2023-05-08 11:05:44.081431

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: agm005248236).

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 agm005248236
data_agm005248236
_cell_length_a     6.05689
_cell_length_b     6.05689
_cell_length_c     8.53731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.19936
_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 0.00000 0.00000 0.75000 1.00000
  K2 K 0.00000 0.00000 0.25000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.25000 1.00000
  Sn2 Sn 0.50000 0.50000 0.75000 1.00000
  W1 W 0.00000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  O1 O 0.76483 0.27863 0.50000 1.00000
  O2 O 0.72137 0.23517 0.00000 1.00000
  O3 O 0.23517 0.72137 0.50000 1.00000
  O4 O 0.27863 0.76483 0.00000 1.00000
  O5 O 0.00000 0.50000 0.27216 1.00000
  O6 O 0.50000 0.00000 0.22784 1.00000
  O7 O 0.76483 0.72137 0.50000 1.00000
  O8 O 0.23517 0.27863 0.50000 1.00000
  O9 O 0.72137 0.76483 0.00000 1.00000
  O10 O 0.27863 0.23517 0.00000 1.00000
  O11 O 0.00000 0.50000 0.72784 1.00000
  O12 O 0.50000 0.00000 0.77216 1.00000
Get direct link