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KScFeO3

Alexandria ALEX

Alex-ID: agm005023716 · Space group: P2_1/m (#11)

Basic Information

Formula
KScFeO3
Alex-ID
agm005023716
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
210.47
ų
Cell a
3.2174
Å
Cell b
7.3345
Å
Cell c
9.0845
Å
α angle
100.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KScFeO3
K
2.00 · 16.7%
Sc
2.00 · 16.7%
Fe
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-2.4978
eV/atom
Corrected total energy
-91.5158
eV
Raw total energy
-81.8360
eV

Electronic Structure

Indirect band gap
1.2506
eV
Direct band gap
1.4186
eV
DOS at Fermi level
-0.0035
Total magnetisation
8.0082
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

KScO2 FeO

Computed at

2022-07-09 13:52:42.641737

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: agm005023716).

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 agm005023716
data_agm005023716
_cell_length_a     3.21743
_cell_length_b     7.33455
_cell_length_c     9.08446
_cell_angle_alpha  100.95223
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.47418
_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 0.75000 0.81435 0.76709 1.00000
  K2 K 0.25000 0.18565 0.23291 1.00000
  Sc1 Sc 0.25000 0.63601 0.11723 1.00000
  Sc2 Sc 0.75000 0.36399 0.88277 1.00000
  Fe1 Fe 0.25000 0.13321 0.59023 1.00000
  Fe2 Fe 0.75000 0.86679 0.40977 1.00000
  O1 O 0.25000 0.83581 0.53674 1.00000
  O2 O 0.75000 0.81290 0.18363 1.00000
  O3 O 0.75000 0.43097 0.10555 1.00000
  O4 O 0.75000 0.16419 0.46326 1.00000
  O5 O 0.25000 0.56903 0.89445 1.00000
  O6 O 0.25000 0.18710 0.81637 1.00000
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