AlCr4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1045721 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

AlCr4(CuO4)3

MP-ID

mp-1045721

Elements

Sites

Density

5.2111

g/cm³

Volume

196.80

Å³

Cell a

6.3467

Cell b

6.3467

Cell c

6.3467

α Angle

109.47

β Angle

109.47

γ Angle

109.47

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 15)

2θ	d (Å)	I	hkl
17.11	5.1821	5.7	(1,0,0)
29.86	2.9919	9.8	(1,1,0)
34.62	2.5910	100.0	(2,0,0)
38.86	2.3175	6.8	(2,1,-1)
42.74	2.1156	2.0	(1,1,1)
46.36	1.9586	3.8	(2,1,0)
49.77	1.8321	26.2	(2,2,-2)
53.01	1.7274	2.2	(2,2,-1)
59.13	1.5625	1.1	(2,1,1)
62.04	1.4959	50.1	(2,2,0)
64.88	1.4373	1.3	(3,1,0)
70.36	1.3380	1.1	(3,2,-1)
73.03	1.2955	11.3	(4,0,0)
75.67	1.2568	2.8	(2,2,1)
83.41	1.1588	15.5	(4,2,-2)

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Energy Properties

Formation Energy/atom

-1.71389

eV/atom

Energy/atom

-7.41544

eV/atom

Energy above Hull

0.2172

eV/atom

Uncorrected Energy

-6.6034

eV/atom

Volume/atom

9.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060970

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

6.2921

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.085%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8346

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachmzj aaaeaiit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045721

Reference Citation

The crystal structure and related material properties of AlCr4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1045721, 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_AlCr4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34671913
_cell_length_b   6.34671913
_cell_length_c   6.34671913
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCr4(CuO4)3
_chemical_formula_sum   'Al1 Cr4 Cu3 O12'
_cell_volume   196.80038687
_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
  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr3  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr4  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.30295900  0.13877300  0.83581400  1.0
  O  O9  1  0.69704100  0.86122700  0.16418600  1.0
  O  O10  1  0.69704100  0.53285500  0.83581400  1.0
  O  O11  1  0.46714500  0.16418600  0.30295900  1.0
  O  O12  1  0.16418600  0.30295900  0.46714500  1.0
  O  O13  1  0.83581400  0.30295900  0.13877300  1.0
  O  O14  1  0.86122700  0.16418600  0.69704100  1.0
  O  O15  1  0.83581400  0.69704100  0.53285500  1.0
  O  O16  1  0.30295900  0.46714500  0.16418600  1.0
  O  O17  1  0.53285500  0.83581400  0.69704100  1.0
  O  O18  1  0.16418600  0.69704100  0.86122700  1.0
  O  O19  1  0.13877300  0.83581400  0.30295900  1.0

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