KCaO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982885 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

KCaO3

MP-ID

mp-982885

Elements

Sites

Density

2.2145

g/cm³

Volume

95.36

Å³

Cell a

4.5687

Cell b

4.5687

Cell c

4.5687

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 13)

2θ	d (Å)	I	hkl
19.43	4.5687	10.3	(1,0,0)
27.61	3.2305	100.0	(1,1,0)
33.99	2.6377	20.4	(1,1,1)
39.45	2.2843	71.4	(2,0,0)
44.33	2.0432	3.7	(2,1,0)
48.83	1.8652	37.5	(2,1,1)
57.01	1.6153	39.8	(2,2,0)
60.82	1.5229	1.4	(3,0,0)
64.50	1.4447	15.5	(3,1,0)
68.06	1.3775	4.1	(3,1,1)
71.54	1.3189	11.8	(2,2,2)
78.30	1.2210	17.2	(3,2,1)
84.90	1.1422	5.2	(4,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.47094

eV/atom

Energy/atom

-5.06711

eV/atom

Energy above Hull

0.4499

eV/atom

Uncorrected Energy

-4.6549

eV/atom

Volume/atom

19.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031460

μB/Å³

Elastic Properties

K_VRH

40.526

GPa

G_VRH

3.548

GPa

Young's Modulus E

10.342

GPa

Poisson Ratio ν

0.457

Pugh Ratio K/G

11.422

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-14.791

Lame λ

38.161

GPa

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

61.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2407

smaller = more stable mixing

VEC

3.000

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-14.7910

Homogeneous Poisson ν

0.4570

Debye Temperature

236.3

Sound Velocity

1,443.7

m/s

Homogeneity

0.4570

Related Tasks

Related computation task IDs (5)

aaadcghz aaadonem aaadwclf aaaesopg aaafbifw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982885

Reference Citation

The crystal structure and related material properties of KCaO3 were obtained from the Materials Project database (MP-ID: mp-982885, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_KCaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56867400
_cell_length_b   4.56867400
_cell_length_c   4.56867400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaO3
_chemical_formula_sum   'K1 Ca1 O3'
_cell_volume   95.36093697
_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  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

Get direct link