K2Sc(Si2O5)3

Alexandria ALEX

Alex-ID: agm020271983 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2Sc(Si2O5)3

Alex-ID

agm020271983

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

348.53

Å³

Cell a

7.0560

Cell b

7.4986

Cell c

7.7612

α angle

100.30

β angle

105.65

γ angle

111.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Sc(Si2O5)3

2.00 · 8.3%

1.00 · 4.2%

6.00 · 25.0%

15.00 · 62.5%

Energy & Stability

Energy above hull

0.0261

eV/atom

Formation energy

-3.1410

eV/atom

Corrected total energy

-190.8313

Raw total energy

-180.2970

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0651

DOS at Fermi level

6.8544

Total magnetisation

1.1081

μB

Additional Information

Prototype ID

AB2C6D15_3_spg2

Decomposition

K2Si4O9 Sc2Si2O7 KO4 SiO2

Computed at

2025-04-01 02:51:22

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: agm020271983).

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 agm020271983
data_agm020271983
_cell_length_a     7.05598
_cell_length_b     7.49860
_cell_length_c     7.76118
_cell_angle_alpha  100.30317
_cell_angle_beta   105.64657
_cell_angle_gamma  111.88732
_cell_volume       348.52501
_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 0.29211 0.72025 0.82715 1.00000
  K2 K 0.70789 0.27975 0.17285 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.69952 0.81124 0.25954 1.00000
  Si2 Si 0.30048 0.18876 0.74046 1.00000
  Si3 Si 0.14772 0.83063 0.36778 1.00000
  Si4 Si 0.85228 0.16937 0.63222 1.00000
  Si5 Si 0.32257 0.50684 0.31894 1.00000
  Si6 Si 0.67743 0.49316 0.68106 1.00000
  O1 O 0.45797 0.61485 0.19314 1.00000
  O2 O 0.54203 0.38515 0.80686 1.00000
  O3 O 0.21965 0.65153 0.40252 1.00000
  O4 O 0.78035 0.34847 0.59748 1.00000
  O5 O 0.87213 0.71355 0.80531 1.00000
  O6 O 0.12787 0.28645 0.19469 1.00000
  O7 O 0.88398 0.72985 0.33815 1.00000
  O8 O 0.11602 0.27015 0.66185 1.00000
  O9 O 0.72715 0.90134 0.09059 1.00000
  O10 O 0.50000 0.50000 0.50000 1.00000
  O11 O 0.28554 0.01651 0.56618 1.00000
  O12 O 0.71446 0.98349 0.43382 1.00000
  O13 O 0.81578 0.09596 0.80818 1.00000
  O14 O 0.18422 0.90404 0.19182 1.00000
  O15 O 0.27285 0.09866 0.90941 1.00000

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