K2Sc(Si2O5)3

Alexandria ALEX

Alex-ID: agm020271671 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

K2Sc(Si2O5)3

Alex-ID

agm020271671

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

730.12

Å³

Cell a

7.4029

Cell b

7.4029

Cell c

15.7932

α angle

76.69

β angle

103.31

γ angle

118.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Sc(Si2O5)3

4.00 · 8.3%

2.00 · 4.2%

12.00 · 25.0%

30.00 · 62.5%

Energy & Stability

Energy above hull

0.0312

eV/atom

Formation energy

-3.1360

eV/atom

Corrected total energy

-381.4210

Raw total energy

-360.3523

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0081

DOS at Fermi level

16.7630

Total magnetisation

2.2360

μB

Additional Information

Prototype ID

AB2C6D15_0_spg9

Decomposition

K2Si4O9 Sc2Si2O7 KO4 SiO2

Computed at

2025-01-18 20:04:31

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: agm020271671).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020271671
data_agm020271671
_cell_length_a     7.40289
_cell_length_b     7.40289
_cell_length_c     15.79322
_cell_angle_alpha  76.68979
_cell_angle_beta   103.31021
_cell_angle_gamma  118.90426
_cell_volume       730.11877
_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 0.53940 0.12958 0.67441 1.00000
  K2 K 0.87042 0.46060 0.17441 1.00000
  K3 K 0.32011 0.84235 0.00038 1.00000
  K4 K 0.15765 0.67989 0.50038 1.00000
  Sc1 Sc 0.20922 0.30664 0.10110 1.00000
  Sc2 Sc 0.69336 0.79078 0.60110 1.00000
  Si1 Si 0.47991 0.45712 0.43741 1.00000
  Si2 Si 0.54288 0.52009 0.93741 1.00000
  Si3 Si 0.40117 0.03185 0.26055 1.00000
  Si4 Si 0.96815 0.59883 0.76055 1.00000
  Si5 Si 0.67237 0.18626 0.44491 1.00000
  Si6 Si 0.81374 0.32763 0.94491 1.00000
  Si7 Si 0.50455 0.68017 0.24106 1.00000
  Si8 Si 0.31983 0.49545 0.74106 1.00000
  Si9 Si 0.90901 0.97495 0.94998 1.00000
  Si10 Si 0.02505 0.09099 0.44998 1.00000
  Si11 Si 0.96729 0.94037 0.26500 1.00000
  Si12 Si 0.05963 0.03271 0.76500 1.00000
  O1 O 0.98295 0.40267 0.02972 1.00000
  O2 O 0.59733 0.01705 0.52972 1.00000
  O3 O 0.34561 0.58142 0.15738 1.00000
  O4 O 0.41858 0.65439 0.65738 1.00000
  O5 O 0.00264 0.14842 0.19642 1.00000
  O6 O 0.85158 0.99736 0.69642 1.00000
  O7 O 0.37854 0.48717 0.99720 1.00000
  O8 O 0.51283 0.62146 0.49720 1.00000
  O9 O 0.27798 0.23621 0.46506 1.00000
  O10 O 0.76379 0.72202 0.96506 1.00000
  O11 O 0.43343 0.22469 0.18321 1.00000
  O12 O 0.77531 0.56657 0.68321 1.00000
  O13 O 0.15182 0.86990 0.26951 1.00000
  O14 O 0.13010 0.84818 0.76951 1.00000
  O15 O 0.68351 0.40919 0.45511 1.00000
  O16 O 0.59081 0.31649 0.95511 1.00000
  O17 O 0.50941 0.11013 0.35636 1.00000
  O18 O 0.88987 0.49059 0.85636 1.00000
  O19 O 0.08173 0.04286 0.03510 1.00000
  O20 O 0.95714 0.91827 0.53510 1.00000
  O21 O 0.26676 0.25154 0.73871 1.00000
  O22 O 0.74846 0.73324 0.23871 1.00000
  O23 O 0.47006 0.57066 0.83279 1.00000
  O24 O 0.42934 0.52994 0.33279 1.00000
  O25 O 0.02880 0.03153 0.86499 1.00000
  O26 O 0.96847 0.97120 0.36499 1.00000
  O27 O 0.91069 0.24504 0.42968 1.00000
  O28 O 0.75496 0.08931 0.92968 1.00000
  O29 O 0.09489 0.48615 0.74255 1.00000
  O30 O 0.51385 0.90511 0.24255 1.00000

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