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K5Sc2O6

Alexandria ALEX

Alex-ID: agm005648429 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
K5Sc2O6
Alex-ID
agm005648429
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
562.03
ų
Cell a
3.5858
Å
Cell b
12.0294
Å
Cell c
13.0294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Sc2O6
K
10.00 · 38.5%
Sc
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-2.3231
eV/atom
Corrected total energy
-156.2477
eV
Raw total energy
-147.8203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
24.2862
Total magnetisation
2.1404
μB

Additional Information

Prototype ID

A2B5C6_115_spg55

Decomposition

K3ScO3 K5O6 KScO2

Computed at

2023-06-20 16:37:52.630328

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: agm005648429).

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 agm005648429
data_agm005648429
_cell_length_a     3.58582
_cell_length_b     12.02942
_cell_length_c     13.02942
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       562.02891
_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 0.50000 0.30396 0.49696 1.00000
  K2 K 0.50000 0.69604 0.50304 1.00000
  K3 K 0.50000 0.80396 0.00304 1.00000
  K4 K 0.50000 0.19604 0.99696 1.00000
  K5 K 0.50000 0.48297 0.26163 1.00000
  K6 K 0.50000 0.51703 0.73837 1.00000
  K7 K 0.50000 0.98297 0.23837 1.00000
  K8 K 0.50000 0.01703 0.76163 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.22675 0.27676 1.00000
  Sc2 Sc 0.00000 0.77325 0.72324 1.00000
  Sc3 Sc 0.00000 0.72675 0.22324 1.00000
  Sc4 Sc 0.00000 0.27325 0.77676 1.00000
  O1 O 0.00000 0.09862 0.37280 1.00000
  O2 O 0.00000 0.90138 0.62720 1.00000
  O3 O 0.00000 0.59862 0.12720 1.00000
  O4 O 0.00000 0.40138 0.87280 1.00000
  O5 O 0.50000 0.22260 0.19885 1.00000
  O6 O 0.50000 0.77740 0.80115 1.00000
  O7 O 0.50000 0.72260 0.30115 1.00000
  O8 O 0.50000 0.27740 0.69885 1.00000
  O9 O 0.00000 0.36168 0.36038 1.00000
  O10 O 0.00000 0.63832 0.63962 1.00000
  O11 O 0.00000 0.86168 0.13962 1.00000
  O12 O 0.00000 0.13832 0.86038 1.00000
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