Navigation

HEAS Data Platform · Materials Science Database

K7Se4NO16

Alexandria ALEX

Alex-ID: agm005290813 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
K7Se4NO16
Alex-ID
agm005290813
Elements
4
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
528.27
ų
Cell a
6.1943
Å
Cell b
8.1071
Å
Cell c
10.5203
Å
α angle
89.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Se4NO16
K
7.00 · 25.0%
Se
4.00 · 14.3%
N
1.00 · 3.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
-1.4670
eV/atom
Corrected total energy
-150.0372
eV
Raw total energy
-138.8006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
26.1943
Total magnetisation
3.9680
μB

Additional Information

Prototype ID

AB4C7D16_4_spg6

Decomposition

K2SeO4 KNO3 K2Se2O5

Computed at

2023-05-12 01:42:02.509965

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: agm005290813).

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 agm005290813
data_agm005290813
_cell_length_a     6.19432
_cell_length_b     8.10706
_cell_length_c     10.52030
_cell_angle_alpha  89.35886
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       528.27294
_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 0.50000 0.48392 0.76392 1.00000
  K2 K 0.50000 0.98875 0.70380 1.00000
  K3 K 0.00000 0.48960 0.23812 1.00000
  K4 K 0.00000 0.01463 0.28751 1.00000
  K5 K 0.50000 0.79903 0.06128 1.00000
  K6 K 0.00000 0.69662 0.57105 1.00000
  K7 K 0.00000 0.18791 0.93808 1.00000
  Se1 Se 0.50000 0.26382 0.08320 1.00000
  Se2 Se 0.50000 0.78584 0.40448 1.00000
  Se3 Se 0.00000 0.72026 0.91021 1.00000
  Se4 Se 0.00000 0.22388 0.60521 1.00000
  N1 N 0.50000 0.35588 0.42030 1.00000
  O1 O 0.50000 0.13660 0.95839 1.00000
  O2 O 0.50000 0.69650 0.54884 1.00000
  O3 O 0.00000 0.85410 0.03040 1.00000
  O4 O 0.00000 0.36906 0.49086 1.00000
  O5 O 0.27287 0.23111 0.16558 1.00000
  O6 O 0.72262 0.73616 0.32220 1.00000
  O7 O 0.77871 0.74746 0.82020 1.00000
  O8 O 0.21654 0.24558 0.69921 1.00000
  O9 O 0.22129 0.74746 0.82020 1.00000
  O10 O 0.78346 0.24558 0.69921 1.00000
  O11 O 0.72713 0.23111 0.16558 1.00000
  O12 O 0.27738 0.73616 0.32220 1.00000
  O13 O 0.50000 0.46210 0.03284 1.00000
  O14 O 0.50000 0.99135 0.42344 1.00000
  O15 O 0.00000 0.52630 0.96854 1.00000
  O16 O 0.00000 0.03324 0.54515 1.00000
Get direct link