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K2ScO3

Alexandria ALEX

Alex-ID: agm002228560 · Space group: C2/m (#12)

Basic Information

Formula
K2ScO3
Alex-ID
agm002228560
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.40
ų
Cell a
6.2818
Å
Cell b
6.2850
Å
Cell c
6.3161
Å
α angle
97.30
°
β angle
97.70
°
γ angle
124.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ScO3
Sc
2.00 · 16.7%
K
4.00 · 33.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-2.4568
eV/atom
Corrected total energy
-76.3027
eV
Raw total energy
-72.0889
eV

Electronic Structure

Indirect band gap
2.4543
eV
Direct band gap
2.6294
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

K3ScO3 K5O6 KScO2

Computed at

2023-03-26 12:39:43.113501

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: agm002228560).

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 agm002228560
data_agm002228560
_cell_length_a     6.28177
_cell_length_b     6.28502
_cell_length_c     6.31609
_cell_angle_alpha  97.29928
_cell_angle_beta   97.69621
_cell_angle_gamma  124.07192
_cell_volume       198.39845
_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
  Sc1 Sc 0.19654 0.80366 0.49963 1.00000
  Sc2 Sc 0.80396 0.19670 0.49957 1.00000
  K1 K 0.00013 0.00005 0.99956 1.00000
  K2 K 0.50022 0.50016 0.49950 1.00000
  K3 K 0.66688 0.33199 0.99836 1.00000
  K4 K 0.33345 0.66820 0.00075 1.00000
  O1 O 0.90653 0.90700 0.38931 1.00000
  O2 O 0.44548 0.05353 0.30092 1.00000
  O3 O 0.05303 0.44636 0.30123 1.00000
  O4 O 0.94739 0.55400 0.69795 1.00000
  O5 O 0.55501 0.94676 0.69827 1.00000
  O6 O 0.09422 0.09361 0.61011 1.00000
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