KMoO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1040469 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

KMoO3

MP-ID

mp-1040469

Elements

Sites

Density

4.7319

g/cm³

Volume

64.23

Å³

Cell a

4.0048

Cell b

4.0048

Cell c

4.0048

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
22.20	4.0048	45.6	(1,0,0)
31.59	2.8318	100.0	(1,1,0)
45.29	2.0024	40.4	(2,0,0)
50.99	1.7910	18.3	(2,1,0)
56.27	1.6350	36.7	(2,1,1)
65.98	1.4159	22.9	(2,2,0)
70.55	1.3349	8.5	(2,2,1)
75.00	1.2664	15.7	(3,1,0)
83.65	1.1561	7.5	(2,2,2)
87.91	1.1107	4.0	(3,2,0)

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Energy Properties

Formation Energy/atom

-2.04256

eV/atom

Energy/atom

-7.40674

eV/atom

Energy above Hull

0.1069

eV/atom

Uncorrected Energy

-6.3541

eV/atom

Volume/atom

12.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015590

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

59.278%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0451

smaller = more stable mixing

VEC

3.800

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

0.463

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaacjgkz aaadcoug aaadwezm aaaescyn aaafjbbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040469

Reference Citation

The crystal structure and related material properties of KMoO3 were obtained from the Materials Project database (MP-ID: mp-1040469, 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_KMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00482000
_cell_length_b   4.00482000
_cell_length_c   4.00482000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoO3
_chemical_formula_sum   'K1 Mo1 O3'
_cell_volume   64.23163890
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Mo  Mo1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.00000000  0.00000000  0.50000000  1.0

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