Navigation

HEAS Data Platform · Materials Science Database

KSrInSi4NiO12

Alexandria ALEX

Alex-ID: agm010507516 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
KSrInSi4NiO12
Alex-ID
agm010507516
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
245.88
ų
Cell a
6.8792
Å
Cell b
6.8792
Å
Cell c
5.3806
Å
α angle
79.38
°
β angle
79.38
°
γ angle
86.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrInSi4NiO12
K
1.00 · 5.0%
Sr
1.00 · 5.0%
In
1.00 · 5.0%
Si
4.00 · 20.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-2.8296
eV/atom
Corrected total energy
-149.1281
eV
Raw total energy
-138.5366
eV

Electronic Structure

Indirect band gap
3.7883
eV
Direct band gap
3.8855
eV
DOS at Fermi level
0.0000
Total magnetisation
1.8816
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

K4In2Si8O21 SrSiO3 Si(NiO2)2 In2O3 SiO2

Computed at

2024-04-08 08:19:55

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: agm010507516).

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 agm010507516
data_agm010507516
_cell_length_a     6.87919
_cell_length_b     6.87919
_cell_length_c     5.38062
_cell_angle_alpha  79.38157
_cell_angle_beta   79.38157
_cell_angle_gamma  86.47170
_cell_volume       245.88209
_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 0.68882 0.31118 0.50000 1.00000
  Sr1 Sr 0.30585 0.69415 0.00000 1.00000
  In1 In 0.89814 0.10186 0.00000 1.00000
  Si1 Si 0.62564 0.80360 0.46382 1.00000
  Si2 Si 0.19640 0.37436 0.53618 1.00000
  Si3 Si 0.37000 0.19514 0.03972 1.00000
  Si4 Si 0.80486 0.63000 0.96028 1.00000
  Ni1 Ni 0.09982 0.90018 0.50000 1.00000
  O1 O 0.40108 0.88122 0.54320 1.00000
  O2 O 0.11878 0.59892 0.45680 1.00000
  O3 O 0.58950 0.10369 0.97078 1.00000
  O4 O 0.89631 0.41050 0.02922 1.00000
  O5 O 0.81083 0.95427 0.39251 1.00000
  O6 O 0.04573 0.18917 0.60749 1.00000
  O7 O 0.19460 0.03264 0.11772 1.00000
  O8 O 0.96736 0.80540 0.88228 1.00000
  O9 O 0.64156 0.67624 0.22087 1.00000
  O10 O 0.32376 0.35844 0.77913 1.00000
  O11 O 0.35459 0.33361 0.26749 1.00000
  O12 O 0.66639 0.64541 0.73251 1.00000
Get direct link