CdCoO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-770662 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CdCoO3

MP-ID

mp-770662

Elements

Sites

Density

6.5227

g/cm³

Volume

111.68

Å³

Cell a

5.7982

Cell b

5.7982

Cell c

5.7982

α Angle

51.93

β Angle

51.93

γ Angle

51.93

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
17.73	5.0026	1.8	(1,1,1)
21.05	4.2196	20.2	(1,0,0)
23.45	3.7937	28.5	(1,1,0)
31.34	2.8541	80.9	(2,1,1)
31.34	2.8541	40.4	(1,1,2)
35.36	2.5386	100.0	(1,0,-1)
35.90	2.5013	3.6	(2,2,2)
36.24	2.4790	24.6	(2,2,1)
39.82	2.2638	14.8	(2,1,0)
41.51	2.1753	7.3	(1,-1,1)
41.51	2.1753	3.6	(1,1,-1)
47.16	1.9271	9.7	(3,2,2)
47.96	1.8968	40.4	(2,2,0)
51.28	1.7817	35.4	(3,2,1)
51.53	1.7736	8.0	(3,1,1)
51.53	1.7736	4.0	(1,1,3)
53.08	1.7255	11.0	(3,3,2)
55.07	1.6675	1.7	(3,3,3)
55.64	1.6518	4.2	(2,0,-1)
56.73	1.6226	3.2	(2,1,-1)
60.30	1.5349	1.2	(3,1,3)
60.97	1.5195	24.3	(3,1,0)
60.97	1.5195	12.2	(1,0,3)
63.47	1.4657	18.9	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-1.12662

eV/atom

Energy/atom

-5.71408

eV/atom

Energy above Hull

0.0661

eV/atom

Uncorrected Energy

-4.9743

eV/atom

Volume/atom

11.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0491

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

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

3.7523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.858%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8130

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.064

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadceuo aaadoecq aaadvtmz aaaeqehl aaafazzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770662

Reference Citation

The crystal structure and related material properties of CdCoO3 were obtained from the Materials Project database (MP-ID: mp-770662, 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_CdCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79815775
_cell_length_b   5.79815775
_cell_length_c   5.79815725
_cell_angle_alpha   51.93096302
_cell_angle_beta   51.93096302
_cell_angle_gamma   51.93096384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCoO3
_chemical_formula_sum   'Cd2 Co2 O6'
_cell_volume   111.68017700
_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
  Cd  Cd0  1  0.63296900  0.63296900  0.63296900  1.0
  Cd  Cd1  1  0.36703100  0.36703100  0.36703100  1.0
  Co  Co2  1  0.83707300  0.83707300  0.83707300  1.0
  Co  Co3  1  0.16292700  0.16292700  0.16292700  1.0
  O  O4  1  0.55862400  0.96751100  0.18349600  1.0
  O  O5  1  0.81650400  0.44137600  0.03248900  1.0
  O  O6  1  0.03248900  0.81650400  0.44137600  1.0
  O  O7  1  0.96751100  0.18349600  0.55862400  1.0
  O  O8  1  0.18349600  0.55862400  0.96751100  1.0
  O  O9  1  0.44137600  0.03248900  0.81650400  1.0

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