CuCO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758727 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CuCO3

MP-ID

mp-758727

Elements

Sites

Density

3.2884

g/cm³

Volume

561.52

Å³

Cell a

3.3805

Cell b

13.8344

Cell c

13.8412

α Angle

60.19

β Angle

88.82

γ Angle

88.79

Space Group

Point Group

Crystal System

Triclinic

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
12.76	6.9392	3.1	(0,1,-1,-1)
12.79	6.9191	3.6	(0,1,-1,2)
12.80	6.9156	3.3	(0,2,-2,1)
22.21	4.0031	71.8	(0,0,0,3)
22.22	4.0011	72.2	(0,3,-3,0)
22.28	3.9896	70.4	(0,3,-3,3)
25.68	3.4696	3.8	(0,2,-2,-2)
25.75	3.4595	4.2	(0,2,-2,4)
25.76	3.4578	4.0	(0,4,-4,2)
26.37	3.3795	100.0	(1,0,-1,0)
27.33	3.2637	1.4	(1,1,-2,0)
27.51	3.2425	1.3	(1,-1,0,0)
27.60	3.2320	1.1	(1,-1,0,-1)
29.16	3.0620	4.7	(1,2,-3,1)
29.17	3.0617	4.3	(1,1,-2,2)
29.39	3.0389	7.6	(1,1,-2,-1)
29.40	3.0378	7.5	(1,-1,0,1)
29.66	3.0122	11.6	(1,-1,0,-2)
29.67	3.0114	11.5	(1,-2,1,-1)
30.52	2.9292	1.8	(1,-2,1,0)
32.97	2.7168	1.1	(1,-1,0,2)
33.45	2.6791	1.0	(1,-2,1,-3)
34.20	2.6221	2.8	(0,1,-1,-4)
34.21	2.6211	3.5	(0,4,-4,-1)

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Energy Properties

Formation Energy/atom

-1.30974

eV/atom

Energy/atom

-6.94455

eV/atom

Energy above Hull

0.1286

eV/atom

Uncorrected Energy

-6.5324

eV/atom

Volume/atom

12.48

Å³

c/a Ratio

4.0944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2025

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005700

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

0.488

Family

Interstitial Alloy

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaacxxbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758727

Reference Citation

The crystal structure and related material properties of CuCO3 were obtained from the Materials Project database (MP-ID: mp-758727, 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   3.38051200
_cell_length_b   13.83440844
_cell_length_c   13.84116736
_cell_angle_alpha   60.19424392
_cell_angle_beta   88.81725120
_cell_angle_gamma   88.79106882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuCO3
_chemical_formula_sum   'Cu9 C9 O27'
_cell_volume   561.52193704
_cell_formula_units_Z   9
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  0.07449300  0.78215500  0.75874100  1.0
  Cu  Cu1  1  0.00171400  0.45639700  0.78713800  1.0
  Cu  Cu2  1  0.02119000  0.09395600  0.78652300  1.0
  Cu  Cu3  1  0.94114100  0.75936400  0.45779000  1.0
  Cu  Cu4  1  0.93712700  0.46161900  0.42654600  1.0
  Cu  Cu5  1  0.08045800  0.11309800  0.46102600  1.0
  Cu  Cu6  1  0.95204600  0.78787000  0.11916000  1.0
  Cu  Cu7  1  0.95003800  0.42544000  0.11220600  1.0
  Cu  Cu8  1  0.03304200  0.11797800  0.09405500  1.0
  C  C9  1  0.00303300  0.66870200  0.99606900  1.0
  C  C10  1  0.00060400  0.66706200  0.66654600  1.0
  C  C11  1  0.00630200  0.99568100  0.33556800  1.0
  C  C12  1  0.99103600  0.33549100  0.66983100  1.0
  C  C13  1  0.52225700  0.99761300  0.67265400  1.0
  C  C14  1  0.47527000  0.67263200  0.32983500  1.0
  C  C15  1  0.99858900  0.33297900  0.33414200  1.0
  C  C16  1  0.00384500  0.99986900  0.00027300  1.0
  C  C17  1  0.50723100  0.32876600  0.99924100  1.0
  O  O18  1  0.01413300  0.92298900  0.97323300  1.0
  O  O19  1  0.06551900  0.76053000  0.90433800  1.0
  O  O20  1  0.98937900  0.57572900  0.99512000  1.0
  O  O21  1  0.54735700  0.89357600  0.70083000  1.0
  O  O22  1  0.51760200  0.40561200  0.89544800  1.0
  O  O23  1  0.02130700  0.60527400  0.77357400  1.0
  O  O24  1  0.05701200  0.77319100  0.62126100  1.0
  O  O25  1  0.01794600  0.10351100  0.92451800  1.0
  O  O26  1  0.02805600  0.99470700  0.42919800  1.0
  O  O27  1  0.03697700  0.33487700  0.76229500  1.0
  O  O28  1  0.92430600  0.62385400  0.60536700  1.0
  O  O29  1  0.97068400  0.42934100  0.57693600  1.0
  O  O30  1  0.93370200  0.90482500  0.33497000  1.0
  O  O31  1  0.96706600  0.24331800  0.66868000  1.0
  O  O32  1  0.52147000  0.02959100  0.74706200  1.0
  O  O33  1  0.44859400  0.70116700  0.40551200  1.0
  O  O34  1  0.50605100  0.07384600  0.56722700  1.0
  O  O35  1  0.48878100  0.56650200  0.35967100  1.0
  O  O36  1  0.48194600  0.74684600  0.22428400  1.0
  O  O37  1  0.97889600  0.97268500  0.10419600  1.0
  O  O38  1  0.01975400  0.31977200  0.43339500  1.0
  O  O39  1  0.99326200  0.43211400  0.24862200  1.0
  O  O40  1  0.98178300  0.24693200  0.32129400  1.0
  O  O41  1  0.95459100  0.66800700  0.08894300  1.0
  O  O42  1  0.05588300  0.08789000  0.24353200  1.0
  O  O43  1  0.50087700  0.35845600  0.07605000  1.0
  O  O44  1  0.49961200  0.22370700  0.02947300  1.0

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