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KNp(SnO4)2

Alexandria ALEX

Alex-ID: agm004900525 · Space group: Cmmm (#65)

Basic Information

Formula
KNp(SnO4)2
Alex-ID
agm004900525
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.60
ų
Cell a
5.1937
Å
Cell b
5.1821
Å
Cell c
6.6030
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp(SnO4)2
K
1.00 · 8.3%
Np
1.00 · 8.3%
Sn
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2418
eV/atom
Formation energy
-2.2847
eV/atom
Corrected total energy
-89.1305
eV
Raw total energy
-83.5122
eV

Electronic Structure

Indirect band gap
0.1162
eV
Direct band gap
0.1414
eV
DOS at Fermi level
3.2951
Total magnetisation
0.0435
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

KNpO4 SnO2

Computed at

2023-01-09 02:30:35.101465

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: agm004900525).

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 agm004900525
data_agm004900525
_cell_length_a     5.19374
_cell_length_b     5.18209
_cell_length_c     6.60299
_cell_angle_alpha  89.99758
_cell_angle_beta   89.99766
_cell_angle_gamma  87.96701
_cell_volume       177.60405
_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 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.74814 1.00000
  Sn2 Sn 0.50000 0.50000 0.25186 1.00000
  O1 O 0.19720 0.80103 0.19729 1.00000
  O2 O 0.68375 0.68538 0.99999 1.00000
  O3 O 0.80276 0.19893 0.19729 1.00000
  O4 O 0.80280 0.19897 0.80271 1.00000
  O5 O 0.31625 0.31462 0.00001 1.00000
  O6 O 0.19724 0.80107 0.80271 1.00000
  O7 O 0.66912 0.67189 0.49999 1.00000
  O8 O 0.33088 0.32811 0.50001 1.00000
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