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KCr12Si8IO28

Alexandria ALEX

Alex-ID: agm010860299 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
KCr12Si8IO28
Alex-ID
agm010860299
Elements
5
Sites
50
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
742.28
ų
Cell a
9.9882
Å
Cell b
9.9882
Å
Cell c
9.9882
Å
α angle
115.84
°
β angle
115.84
°
γ angle
97.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCr12Si8IO28
K
1.00 · 2.0%
Cr
12.00 · 24.0%
Si
8.00 · 16.0%
I
1.00 · 2.0%
O
28.00 · 56.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6004
eV/atom
Corrected total energy
-430.3657
eV
Raw total energy
-386.5456
eV

Electronic Structure

Indirect band gap
2.0746
eV
Direct band gap
2.0746
eV
DOS at Fermi level
0.0000
Total magnetisation
48.0000
μB

Additional Information

Prototype ID

ABC8D12E28_0_spg107

Decomposition

KCr12Si8IO28

Computed at

2024-12-28 20:54:36

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: agm010860299).

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 agm010860299
data_agm010860299
_cell_length_a     9.98816
_cell_length_b     9.98816
_cell_length_c     9.98816
_cell_angle_alpha  115.83529
_cell_angle_beta   115.83529
_cell_angle_gamma  97.37882
_cell_volume       742.27994
_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 0.96589 0.96589 0.00000 1.00000
  Cr1 Cr 0.18500 0.50005 0.68494 1.00000
  Cr2 Cr 0.81511 0.50005 0.31506 1.00000
  Cr3 Cr 0.50005 0.81511 0.31506 1.00000
  Cr4 Cr 0.50005 0.18500 0.68494 1.00000
  Cr5 Cr 0.49126 0.72072 0.77054 1.00000
  Cr6 Cr 0.95017 0.72072 0.22946 1.00000
  Cr7 Cr 0.72072 0.95017 0.22946 1.00000
  Cr8 Cr 0.72072 0.49126 0.77054 1.00000
  Cr9 Cr 0.50805 0.27882 0.22923 1.00000
  Cr10 Cr 0.04959 0.27882 0.77077 1.00000
  Cr11 Cr 0.27882 0.04959 0.77077 1.00000
  Cr12 Cr 0.27882 0.50805 0.22923 1.00000
  Si1 Si 0.66347 0.66347 0.55207 1.00000
  Si2 Si 0.11140 0.11140 0.44793 1.00000
  Si3 Si 0.66347 0.11140 0.00000 1.00000
  Si4 Si 0.11140 0.66347 0.00000 1.00000
  Si5 Si 0.33599 0.33599 0.44652 1.00000
  Si6 Si 0.88947 0.88947 0.55348 1.00000
  Si7 Si 0.33599 0.88947 0.00000 1.00000
  Si8 Si 0.88947 0.33599 0.00000 1.00000
  I1 I 0.50435 0.50435 0.00000 1.00000
  O1 O 0.82524 0.82524 0.65064 1.00000
  O2 O 0.17460 0.17460 0.34936 1.00000
  O3 O 0.82524 0.17460 0.00000 1.00000
  O4 O 0.17460 0.82524 0.00000 1.00000
  O5 O 0.65760 0.65760 0.71139 1.00000
  O6 O 0.94621 0.94621 0.28861 1.00000
  O7 O 0.65760 0.94621 0.00000 1.00000
  O8 O 0.94621 0.65760 0.00000 1.00000
  O9 O 0.34507 0.34507 0.29079 1.00000
  O10 O 0.05428 0.05428 0.70921 1.00000
  O11 O 0.34507 0.05428 0.00000 1.00000
  O12 O 0.05428 0.34507 0.00000 1.00000
  O13 O 0.31187 0.49473 0.56681 1.00000
  O14 O 0.92792 0.74506 0.43319 1.00000
  O15 O 0.31187 0.74506 0.81714 1.00000
  O16 O 0.92792 0.49473 0.18286 1.00000
  O17 O 0.49473 0.92792 0.18286 1.00000
  O18 O 0.74506 0.31187 0.81714 1.00000
  O19 O 0.49473 0.31187 0.56681 1.00000
  O20 O 0.74506 0.92792 0.43319 1.00000
  O21 O 0.68800 0.50493 0.43289 1.00000
  O22 O 0.07204 0.25510 0.56711 1.00000
  O23 O 0.68800 0.25510 0.18306 1.00000
  O24 O 0.07204 0.50493 0.81694 1.00000
  O25 O 0.50493 0.07204 0.81694 1.00000
  O26 O 0.25510 0.68800 0.18306 1.00000
  O27 O 0.50493 0.68800 0.43289 1.00000
  O28 O 0.25510 0.07204 0.56711 1.00000
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