KSbO3

High-Entropy Materials HEA Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

KSbO3

MP-ID

mp-635067

Elements

Sites

Density

4.2986

g/cm³

Volume

161.36

Å³

Cell a

3.8474

Cell b

5.9051

Cell c

7.4087

α Angle

79.86

β Angle

82.27

γ Angle

78.25

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

1.9256

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadaslm aaadojip aaadtvut aaaeqiux aaafbfxv

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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