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KSbO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-635067 · Space group: P-1 (#2)

Basic Information

Formula
KSbO3
MP-ID
mp-635067
Elements
3
Sites
10
Density
4.2986
g/cm³
Volume
161.36
ų
Cell a
3.8474
Å
Cell b
5.9051
Å
Cell c
7.4087
Å
α Angle
79.86
°
β Angle
82.27
°
γ Angle
78.25
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.20 7.2545 100.0 (0,0,1)
18.23 4.8655 44.4 (0,1,1)
21.22 4.1871 15.4 (0,1,-1)
25.62 3.4774 26.8 (1,0,1)
25.92 3.4375 62.0 (1,1,0)
27.02 3.2996 64.0 (0,1,2)
30.79 2.9043 11.1 (1,1,-1)
30.86 2.8976 50.7 (1,-1,0)
31.17 2.8696 62.4 (0,1,-2)
31.31 2.8565 27.4 (0,2,0)
32.38 2.7653 1.8 (1,1,2)
32.55 2.7507 18.3 (1,0,2)
33.31 2.6896 24.9 (1,-1,-1)
35.45 2.5320 20.5 (1,2,1)
35.50 2.5290 5.9 (0,2,-1)
36.19 2.4823 18.8 (1,0,-2)
36.95 2.4327 2.3 (0,2,2)
37.18 2.4182 2.5 (0,0,3)
39.34 2.2902 31.5 (1,2,2)
41.46 2.1778 10.5 (1,1,3)
42.78 2.1136 9.7 (0,1,-3)
43.21 2.0936 1.4 (0,2,-2)
45.27 2.0033 6.5 (0,2,3)
45.78 1.9821 6.6 (1,-2,1)
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Energy Properties

Formation Energy/atom
-1.13657
eV/atom
Energy/atom
-5.15742
eV/atom
Energy above Hull
0.9126
eV/atom
Uncorrected Energy
-5.0608
eV/atom
Volume/atom
16.14
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
59.201%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0565
smaller = more stable mixing
VEC
3.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.334
Family
O-rich Multi-Component
Matrix Element
O · 0.600

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-635067
Reference Citation

The crystal structure and related material properties of KSbO3 were obtained from the Materials Project database (MP-ID: mp-635067, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_KSbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84739900
_cell_length_b   5.90506988
_cell_length_c   7.40866220
_cell_angle_alpha   79.85517068
_cell_angle_beta   82.26845813
_cell_angle_gamma   78.24766876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSbO3
_chemical_formula_sum   'K2 Sb2 O6'
_cell_volume   161.36158056
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.14699500  0.74230200  0.12069300  1.0
  K  K1  1  0.85300500  0.25769800  0.87930700  1.0
  Sb  Sb2  1  0.69946500  0.23365000  0.37626000  1.0
  Sb  Sb3  1  0.30053500  0.76635000  0.62374000  1.0
  O  O4  1  0.27724400  0.54734400  0.83973800  1.0
  O  O5  1  0.75297100  0.93208900  0.65640800  1.0
  O  O6  1  0.17846000  0.52564700  0.46313300  1.0
  O  O7  1  0.72275600  0.45265600  0.16026200  1.0
  O  O8  1  0.24702900  0.06791100  0.34359200  1.0
  O  O9  1  0.82154000  0.47435300  0.53686700  1.0
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