CrCuO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041470 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CrCuO4

MP-ID

mp-1041470

Elements

Sites

Density

3.6774

g/cm³

Volume

648.57

Å³

Cell a

8.5451

Cell b

6.4632

Cell c

11.7434

α Angle

89.88

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
12.81	6.9095	13.6	(1,0,1)
13.70	6.4632	14.6	(0,1,0)
15.09	5.8717	5.9	(0,0,2)
17.20	5.1548	35.6	(1,1,0)
18.33	4.8393	3.3	(1,0,2)
18.79	4.7230	3.8	(1,1,1)
18.81	4.7172	3.9	(1,1,-1)
20.41	4.3506	7.5	(0,1,2)
20.46	4.3415	13.9	(0,1,-2)
20.79	4.2725	35.9	(2,0,0)
22.94	3.8770	30.3	(1,1,2)
22.98	3.8706	27.0	(1,1,-2)
24.98	3.5642	2.2	(2,1,0)
25.02	3.5588	5.6	(1,0,3)
25.79	3.4547	2.6	(2,0,2)
26.12	3.4117	43.2	(2,1,1)
26.14	3.4095	43.0	(2,1,-1)
28.61	3.1200	3.1	(1,1,3)
28.66	3.1150	9.3	(1,1,-3)
29.30	3.0484	11.3	(2,1,2)
29.33	3.0452	1.9	(2,1,-2)
30.45	2.9358	100.0	(0,0,4)
30.52	2.9287	32.4	(1,2,1)
30.55	2.9259	60.6	(1,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.32558

eV/atom

Energy/atom

-6.91627

eV/atom

Energy above Hull

0.0676

eV/atom

Uncorrected Energy

-6.1251

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.3743

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9977

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

3.3875

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.777%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7856

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaadrtfz aaaegefh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041470

Reference Citation

The crystal structure and related material properties of CrCuO4 were obtained from the Materials Project database (MP-ID: mp-1041470, 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_CrCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54506400
_cell_length_b   6.46322500
_cell_length_c   11.74340302
_cell_angle_alpha   89.87938675
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuO4
_chemical_formula_sum   'Cr8 Cu8 O32'
_cell_volume   648.57110795
_cell_formula_units_Z   8
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
  Cr  Cr0  1  0.54272700  0.89529600  0.84920500  1.0
  Cr  Cr1  1  0.95727300  0.89529600  0.34920500  1.0
  Cr  Cr2  1  0.90250900  0.40369300  0.13822800  1.0
  Cr  Cr3  1  0.04272700  0.10470400  0.65079500  1.0
  Cr  Cr4  1  0.09749100  0.59630700  0.86177200  1.0
  Cr  Cr5  1  0.40250900  0.59630700  0.36177200  1.0
  Cr  Cr6  1  0.59749100  0.40369300  0.63822800  1.0
  Cr  Cr7  1  0.45727300  0.10470400  0.15079500  1.0
  Cu  Cu8  1  0.82912200  0.22311900  0.87605400  1.0
  Cu  Cu9  1  0.94954000  0.62195900  0.62532600  1.0
  Cu  Cu10  1  0.05046000  0.37804100  0.37467400  1.0
  Cu  Cu11  1  0.17087800  0.77688100  0.12394600  1.0
  Cu  Cu12  1  0.67087800  0.22311900  0.37605400  1.0
  Cu  Cu13  1  0.55046000  0.62195900  0.12532600  1.0
  Cu  Cu14  1  0.32912200  0.77688100  0.62394600  1.0
  Cu  Cu15  1  0.44954000  0.37804100  0.87467400  1.0
  O  O16  1  0.77122300  0.96006800  0.37771700  1.0
  O  O17  1  0.99571700  0.33633400  0.58972100  1.0
  O  O18  1  0.38464100  0.78693100  0.45476900  1.0
  O  O19  1  0.88464100  0.21306900  0.04523100  1.0
  O  O20  1  0.72877700  0.96006800  0.87771700  1.0
  O  O21  1  0.22877700  0.03993200  0.62228300  1.0
  O  O22  1  0.92052100  0.91623200  0.60861900  1.0
  O  O23  1  0.08437900  0.50257100  0.13091100  1.0
  O  O24  1  0.41562100  0.50257100  0.63091100  1.0
  O  O25  1  0.13302200  0.67479400  0.72165200  1.0
  O  O26  1  0.63302200  0.32520600  0.77834800  1.0
  O  O27  1  0.91562100  0.49742900  0.86908900  1.0
  O  O28  1  0.07947900  0.08376800  0.39138100  1.0
  O  O29  1  0.47816100  0.12667400  0.28983000  1.0
  O  O30  1  0.72680800  0.58417700  0.60639800  1.0
  O  O31  1  0.77319200  0.58417700  0.10639800  1.0
  O  O32  1  0.97816100  0.87332600  0.21017000  1.0
  O  O33  1  0.58437900  0.49742900  0.36908900  1.0
  O  O34  1  0.52183900  0.87332600  0.71017000  1.0
  O  O35  1  0.61535900  0.21306900  0.54523100  1.0
  O  O36  1  0.50428300  0.33633400  0.08972100  1.0
  O  O37  1  0.86697800  0.32520600  0.27834800  1.0
  O  O38  1  0.27122300  0.03993200  0.12228300  1.0
  O  O39  1  0.57947900  0.91623200  0.10861900  1.0
  O  O40  1  0.11535900  0.78693100  0.95476900  1.0
  O  O41  1  0.22680800  0.41582300  0.89360200  1.0
  O  O42  1  0.00428300  0.66366600  0.41027900  1.0
  O  O43  1  0.49571700  0.66366600  0.91027900  1.0
  O  O44  1  0.42052100  0.08376800  0.89138100  1.0
  O  O45  1  0.27319200  0.41582300  0.39360200  1.0
  O  O46  1  0.36697800  0.67479400  0.22165200  1.0
  O  O47  1  0.02183900  0.12667400  0.78983000  1.0

Get direct link