CuCO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760536 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

CuCO3

MP-ID

mp-760536

Elements

Sites

Density

3.3176

g/cm³

Volume

185.52

Å³

Cell a

8.1058

Cell b

8.1047

Cell c

3.2583

α Angle

90.00

β Angle

90.00

γ Angle

119.92

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.60	7.0255	3.8	(1,0,-1,0)
12.60	7.0246	3.8	(0,1,-1,0)
12.62	7.0165	4.0	(1,-1,0,0)
21.91	4.0576	74.9	(1,1,-2,0)
21.93	4.0529	73.9	(2,-1,-1,0)
21.93	4.0524	74.2	(1,-2,1,0)
25.36	3.5128	3.6	(2,0,-2,0)
25.36	3.5123	3.4	(0,2,-2,0)
25.39	3.5083	3.6	(2,-2,0,0)
27.37	3.2583	100.0	(0,0,0,1)
30.24	2.9559	12.3	(1,0,-1,1)
30.24	2.9558	12.3	(0,1,-1,1)
30.24	2.9552	12.2	(1,-1,0,1)
33.74	2.6562	4.1	(2,1,-3,0)
33.75	2.6561	3.7	(1,2,-3,0)
33.77	2.6540	3.8	(3,-1,-2,0)
33.78	2.6536	4.1	(1,-3,2,0)
33.79	2.6526	4.2	(3,-2,-1,0)
33.79	2.6523	3.8	(2,-3,1,0)
35.33	2.5405	43.9	(1,1,-2,1)
35.35	2.5394	43.6	(2,-1,-1,1)
35.35	2.5393	43.8	(1,-2,1,1)
37.65	2.3889	3.9	(2,0,-2,1)
37.66	2.3887	4.0	(0,2,-2,1)

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Energy Properties

Formation Energy/atom

-1.29943

eV/atom

Energy/atom

-6.93425

eV/atom

Energy above Hull

0.1389

eV/atom

Uncorrected Energy

-6.5221

eV/atom

Volume/atom

12.37

Å³

c/a Ratio

0.4020

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005390

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

0.200

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.203%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6297

smaller = more stable mixing

VEC

5.400

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

0.482

Family

Interstitial Alloy

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (3)

aaabywtv aaaduwvp aaaeafhv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760536

Reference Citation

The crystal structure and related material properties of CuCO3 were obtained from the Materials Project database (MP-ID: mp-760536, 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_CuCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.10577221
_cell_length_b   8.10470616
_cell_length_c   3.25826900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.91938360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuCO3
_chemical_formula_sum   'Cu3 C3 O9'
_cell_volume   185.52458164
_cell_formula_units_Z   3
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
  Cu  Cu0  1  0.01098400  0.36705800  0.00000000  1.0
  Cu  Cu1  1  0.35550100  0.98770000  0.00000000  1.0
  Cu  Cu2  1  0.63193700  0.64433500  0.00000000  1.0
  C  C3  1  0.33301400  0.66654200  0.50000000  1.0
  C  C4  1  0.00009300  0.99991900  0.00000000  1.0
  C  C5  1  0.66669400  0.33333700  0.00000000  1.0
  O  O6  1  0.09173900  0.90802700  0.00000000  1.0
  O  O7  1  0.15236900  0.54342000  0.50000000  1.0
  O  O8  1  0.39150700  0.84859900  0.50000000  1.0
  O  O9  1  0.09161200  0.18375300  0.00000000  1.0
  O  O10  1  0.45757400  0.60935600  0.50000000  1.0
  O  O11  1  0.81639400  0.90822500  0.00000000  1.0
  O  O12  1  0.48443000  0.26245900  0.00000000  1.0
  O  O13  1  0.77857000  0.51571000  0.00000000  1.0
  O  O14  1  0.73758600  0.22156800  0.00000000  1.0

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