CaCr4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043224 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

CaCr4(CuO4)3

MP-ID

mp-1043224

Elements

Sites

Density

5.2069

g/cm³

Volume

201.13

Å³

Cell a

6.3953

Cell b

6.3951

Cell c

6.3863

α Angle

70.56

β Angle

109.45

γ Angle

70.51

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
16.98	5.2227	3.3	(1,0,0)
16.98	5.2227	3.3	(0,1,0)
16.98	5.2224	3.3	(1,1,0)
16.99	5.2172	3.1	(1,0,-1)
17.00	5.2171	3.1	(0,1,1)
17.00	5.2170	3.1	(0,0,1)
29.63	3.0154	2.2	(1,-1,0)
29.63	3.0152	2.2	(2,1,0)
29.63	3.0152	2.2	(1,2,0)
29.64	3.0143	2.2	(2,0,-1)
29.64	3.0143	2.1	(0,2,1)
29.64	3.0142	2.2	(0,1,-1)
29.64	3.0142	2.1	(1,0,1)
29.64	3.0142	2.1	(2,1,-1)
29.64	3.0141	2.2	(1,2,1)
29.67	3.0111	2.2	(1,-1,-2)
29.67	3.0110	2.2	(1,0,-2)
29.67	3.0110	2.2	(0,1,2)
34.34	2.6114	100.0	(2,0,0)
34.34	2.6113	100.0	(0,2,0)
34.34	2.6112	100.0	(2,2,0)
34.38	2.6086	99.7	(2,0,-2)
34.38	2.6085	99.7	(0,2,2)
34.38	2.6085	99.7	(0,0,2)

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Energy Properties

Formation Energy/atom

-1.89485

eV/atom

Energy/atom

-7.50939

eV/atom

Energy above Hull

0.0173

eV/atom

Uncorrected Energy

-6.6974

eV/atom

Volume/atom

10.06

Å³

c/a Ratio

0.9986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9993

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.024860

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

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

3.5344

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8857

smaller = more stable mixing

VEC

5.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.821

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjgz aaaeises

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043224

Reference Citation

The crystal structure and related material properties of CaCr4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043224, 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

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Raw CIF Data

# generated using pymatgen
data_CaCr4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39525051
_cell_length_b   6.39507814
_cell_length_c   6.38625863
_cell_angle_alpha   70.55605213
_cell_angle_beta   109.44656689
_cell_angle_gamma   70.50654871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr4(CuO4)3
_chemical_formula_sum   'Ca1 Cr4 Cu3 O12'
_cell_volume   201.13470475
_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
  Ca  Ca0  1  0.99998700  0.00001300  0.00000900  1.0
  Cr  Cr1  1  0.50003000  0.50002300  0.49995600  1.0
  Cr  Cr2  1  0.49999700  0.99996200  0.00001900  1.0
  Cr  Cr3  1  0.00001500  0.49998200  0.99999200  1.0
  Cr  Cr4  1  0.00000600  0.00000800  0.50000600  1.0
  Cu  Cu5  1  0.49999600  0.00000800  0.50000100  1.0
  Cu  Cu6  1  0.99999800  0.49999900  0.50000000  1.0
  Cu  Cu7  1  0.49999600  0.49999500  0.00000300  1.0
  O  O8  1  0.17108700  0.14112000  0.68977400  1.0
  O  O9  1  0.82891000  0.85887600  0.31023200  1.0
  O  O10  1  0.17017100  0.51833400  0.31119700  1.0
  O  O11  1  0.31131600  0.17032200  0.14100000  1.0
  O  O12  1  0.85890200  0.31230000  0.16905100  1.0
  O  O13  1  0.51842600  0.31128800  0.82977300  1.0
  O  O14  1  0.68782800  0.17103900  0.51875400  1.0
  O  O15  1  0.14109600  0.68769800  0.83094900  1.0
  O  O16  1  0.82982200  0.48166800  0.68880400  1.0
  O  O17  1  0.68868200  0.82968400  0.85900200  1.0
  O  O18  1  0.48157200  0.68870800  0.17023200  1.0
  O  O19  1  0.31216000  0.82897700  0.48124400  1.0

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