VCdO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016904 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

VCdO3

MP-ID

mp-1016904

Elements

Sites

Density

6.1975

g/cm³

Volume

56.63

Å³

Cell a

3.8401

Cell b

3.8401

Cell c

3.8401

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 11)

2θ	d (Å)	I	hkl
23.16	3.8401	11.4	(1,0,0)
32.99	2.7154	100.0	(1,1,0)
40.70	2.2171	21.5	(1,1,1)
47.35	1.9201	35.1	(2,0,0)
53.35	1.7174	6.0	(2,1,0)
58.91	1.5677	36.0	(2,1,1)
69.20	1.3577	19.6	(2,2,0)
74.06	1.2800	3.1	(2,2,1)
78.82	1.2144	15.2	(3,1,0)
83.49	1.1578	6.3	(3,1,1)
88.12	1.1086	6.6	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.78583

eV/atom

Energy/atom

-6.76339

eV/atom

Energy above Hull

0.2859

eV/atom

Uncorrected Energy

-6.0112

eV/atom

Volume/atom

11.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

2.8200

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.841%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8722

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.648

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.344

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadoacl aaadwmjv aaadybmk aaaetfjy aaafxeld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016904

Reference Citation

The crystal structure and related material properties of VCdO3 were obtained from the Materials Project database (MP-ID: mp-1016904, 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_VCdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84012400
_cell_length_b   3.84012400
_cell_length_c   3.84012400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCdO3
_chemical_formula_sum   'V1 Cd1 O3'
_cell_volume   56.62858954
_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
  V  V0  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd1  1  0.00000000  0.00000000  0.00000000  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