Cr4CuO12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-752836 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Cr4CuO12

MP-ID

mp-752836

Elements

Sites

Density

3.1455

g/cm³

Volume

244.70

Å³

Cell a

6.7313

Cell b

6.7313

Cell c

5.7597

α Angle

75.62

β Angle

104.38

γ Angle

95.62

Space Group

Point Group

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
13.59	6.5156	17.7	(1,0,0)
16.33	5.4266	22.8	(0,0,1)
18.69	4.7474	65.5	(1,0,-1)
18.89	4.6988	67.3	(1,-1,0)
19.64	4.5208	73.8	(1,1,0)
20.44	4.3452	15.3	(1,-1,-1)
23.65	3.7620	55.3	(1,0,1)
25.65	3.4734	100.0	(1,1,1)
27.38	3.2578	6.4	(2,0,0)
27.38	3.2578	6.4	(0,2,0)
28.49	3.1328	79.5	(2,0,-1)
28.49	3.1328	79.5	(0,2,1)
29.01	3.0782	3.6	(1,-1,1)
29.44	3.0335	9.6	(2,-1,-1)
29.44	3.0335	9.6	(1,-2,-1)
30.19	2.9599	87.8	(2,-1,0)
31.16	2.8699	11.9	(2,1,0)
32.09	2.7891	30.2	(1,-1,-2)
32.67	2.7410	3.0	(1,0,-2)
33.01	2.7133	71.7	(0,0,2)
33.80	2.6516	6.9	(2,1,-1)
35.27	2.5444	44.8	(2,0,1)
36.22	2.4803	2.5	(2,-2,-1)
37.19	2.4175	3.6	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-1.48845

eV/atom

Energy/atom

-7.49356

eV/atom

Energy above Hull

0.1026

eV/atom

Uncorrected Energy

-6.5383

eV/atom

Volume/atom

14.39

Å³

c/a Ratio

0.8557

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0027

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2602

J/mol·K

Ω Parameter

5.9506

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.730%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7909

smaller = more stable mixing

VEC

4.882

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.664

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6854

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.605

Family

O-rich Multi-Component

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (2)

aaabzbgb aaadxbok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-752836

Reference Citation

The crystal structure and related material properties of Cr4CuO12 were obtained from the Materials Project database (MP-ID: mp-752836, 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_Cr4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73129182
_cell_length_b   6.73129105
_cell_length_c   5.75965528
_cell_angle_alpha   75.62267170
_cell_angle_beta   104.37732731
_cell_angle_gamma   95.61705482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4CuO12
_chemical_formula_sum   'Cr4 Cu1 O12'
_cell_volume   244.69858047
_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
  Cr  Cr0  1  0.20494500  0.61074900  0.76728800  1.0
  Cr  Cr1  1  0.38937200  0.80138700  0.27115300  1.0
  Cr  Cr2  1  0.61074900  0.20494500  0.73271200  1.0
  Cr  Cr3  1  0.80138700  0.38937200  0.22884700  1.0
  Cu  Cu4  1  0.91144200  0.91144200  0.25000000  1.0
  O  O5  1  0.03035400  0.77933000  0.64013300  1.0
  O  O6  1  0.09651400  0.38700900  0.80819400  1.0
  O  O7  1  0.20395100  0.96133300  0.18891900  1.0
  O  O8  1  0.35803600  0.63136500  0.55737500  1.0
  O  O9  1  0.38700900  0.09651400  0.69180600  1.0
  O  O10  1  0.35365200  0.64609800  0.04980500  1.0
  O  O11  1  0.63136500  0.35803600  0.94262500  1.0
  O  O12  1  0.62182900  0.91072500  0.30015700  1.0
  O  O13  1  0.64609800  0.35365200  0.45019500  1.0
  O  O14  1  0.77933000  0.03035400  0.85986700  1.0
  O  O15  1  0.91072500  0.62182900  0.19984300  1.0
  O  O16  1  0.96133300  0.20395100  0.31108100  1.0

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