CdCO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-654812 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CdCO3

MP-ID

mp-654812

Elements

Sites

Density

4.4098

g/cm³

Volume

64.93

Å³

Cell a

4.5625

Cell b

4.5625

Cell c

4.5625

α Angle

58.55

β Angle

58.55

γ Angle

58.55

Space Group

R-3m

Point Group

-3m

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
23.63	3.7656	8.7	(1,1,1)
24.34	3.6562	50.0	(0,0,1)
24.34	3.6562	100.0	(1,0,0)
27.98	3.1893	28.7	(1,1,0)
27.98	3.1893	57.4	(1,0,1)
39.52	2.2801	33.6	(2,1,1)
40.43	2.2310	21.0	(1,0,-1)
40.43	2.2310	10.5	(1,-1,0)
46.56	1.9504	8.5	(2,2,1)
46.56	1.9504	17.0	(2,1,2)
47.36	1.9194	16.1	(2,1,0)
47.36	1.9194	32.2	(2,0,1)
47.76	1.9045	2.0	(1,1,-1)
47.76	1.9045	3.9	(1,-1,1)
48.34	1.8828	14.8	(2,2,2)
49.88	1.8281	40.0	(2,0,0)
57.82	1.5946	8.0	(2,2,0)
57.82	1.5946	16.1	(2,0,2)
62.35	1.4892	6.7	(3,2,2)
62.35	1.4892	3.4	(2,2,3)
63.34	1.4684	3.0	(3,1,1)
64.31	1.4485	12.2	(2,0,-1)
64.31	1.4485	6.1	(2,-1,0)
64.79	1.4389	5.0	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

1.13378

eV/atom

Energy/atom

-3.87319

eV/atom

Energy above Hull

2.8888

eV/atom

Uncorrected Energy

-3.4610

eV/atom

Volume/atom

12.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7185

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011070

μB/Å³

Elastic Properties

K_VRH

98.773

GPa

G_VRH

69.661

GPa

Young's Modulus E

169.205

GPa

Poisson Ratio ν

0.214

Pugh Ratio K/G

1.418

Vickers Hardness Est.

12.913

GPa

Ductility

Ductile

Anisotropy

-4.481

Lame λ

52.332

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

0.200

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

1.5903

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.283%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7015

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.552

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

Interstitial Alloy

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.4810

Homogeneous Poisson ν

0.2140

Debye Temperature

620.4

Sound Velocity

4,394.7

m/s

Homogeneity

0.2140

Related Tasks

Related computation task IDs (5)

aaacwaks aaadmuth aaadrbol aaaeuonj aaafxigf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-654812

Reference Citation

The crystal structure and related material properties of CdCO3 were obtained from the Materials Project database (MP-ID: mp-654812, 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_CdCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56246458
_cell_length_b   4.56246458
_cell_length_c   4.56246429
_cell_angle_alpha   58.54831742
_cell_angle_beta   58.54831742
_cell_angle_gamma   58.54830644
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCO3
_chemical_formula_sum   'Cd1 C1 O3'
_cell_volume   64.92625259
_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
  Cd  Cd0  1  0.00000000  0.00000000  0.00000000  1.0
  C  C1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.00000000  1.0

Get direct link