YFe4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1045770 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

YFe4(CuO4)3

MP-ID

mp-1045770

Elements

Sites

Density

5.5930

g/cm³

Volume

206.32

Å³

Cell a

6.4474

Cell b

6.4474

Cell c

6.4474

α Angle

70.56

β Angle

70.59

γ Angle

109.57

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
16.83	5.2674	1.2	(1,-1,0)
16.83	5.2674	1.2	(0,0,1)
16.85	5.2632	1.1	(0,1,1)
16.85	5.2631	1.1	(1,0,0)
16.85	5.2624	1.1	(1,0,1)
16.85	5.2623	1.1	(0,1,0)
23.89	3.7252	2.0	(1,-1,-1)
23.89	3.7241	2.1	(1,-1,1)
23.93	3.7180	2.0	(1,1,1)
34.04	2.6337	100.0	(2,-2,0)
34.04	2.6337	100.0	(0,0,2)
34.07	2.6316	99.8	(0,2,2)
34.07	2.6316	99.8	(2,0,0)
34.07	2.6312	99.3	(2,0,2)
34.07	2.6312	99.3	(0,2,0)
38.20	2.3559	5.8	(2,-2,-1)
38.20	2.3559	5.8	(1,-1,-2)
38.22	2.3549	5.8	(2,-1,2)
38.22	2.3549	5.8	(1,-2,1)
38.27	2.3520	5.8	(1,2,2)
38.27	2.3519	5.8	(2,1,1)
42.04	2.1491	4.1	(3,-1,1)
42.04	2.1491	4.1	(1,-3,-1)
42.04	2.1491	4.1	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.66359

eV/atom

Energy/atom

-7.26670

eV/atom

Energy above Hull

0.0179

eV/atom

Uncorrected Energy

-6.4033

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

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

9.2202

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.157%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8244

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.660

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachnat aaacuxft aaadreaf aaaeudrs aaafsept

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045770

Reference Citation

The crystal structure and related material properties of YFe4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1045770, 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_YFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44743497
_cell_length_b   6.44743209
_cell_length_c   6.44742919
_cell_angle_alpha   70.56412705
_cell_angle_beta   70.58849583
_cell_angle_gamma   109.56663246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe4(CuO4)3
_chemical_formula_sum   'Y1 Fe4 Cu3 O12'
_cell_volume   206.31741271
_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
  Y  Y0  1  0.00000000  0.00000000  0.99999900  1.0
  Fe  Fe1  1  0.50000100  0.99999700  0.00000300  1.0
  Fe  Fe2  1  0.99999900  0.99999800  0.50000400  1.0
  Fe  Fe3  1  0.00000300  0.50000300  0.99999600  1.0
  Fe  Fe4  1  0.50000300  0.50000100  0.49999700  1.0
  Cu  Cu5  1  0.49999900  0.00000200  0.49999800  1.0
  Cu  Cu6  1  0.49999600  0.49999800  0.99999900  1.0
  Cu  Cu7  1  0.99999800  0.50000000  0.50000200  1.0
  O  O8  1  0.69198300  0.52769000  0.16429200  1.0
  O  O9  1  0.30801800  0.47231100  0.83570700  1.0
  O  O10  1  0.69198600  0.85628000  0.83570500  1.0
  O  O11  1  0.30801400  0.14372200  0.16429400  1.0
  O  O12  1  0.83513300  0.30744600  0.85742100  1.0
  O  O13  1  0.16486700  0.69255300  0.14257900  1.0
  O  O14  1  0.16486900  0.30744600  0.52768600  1.0
  O  O15  1  0.83513100  0.69255500  0.47231300  1.0
  O  O16  1  0.47241800  0.16499300  0.69257700  1.0
  O  O17  1  0.52758200  0.83500600  0.30742400  1.0
  O  O18  1  0.14243000  0.83500600  0.69257700  1.0
  O  O19  1  0.85757100  0.16499300  0.30742500  1.0

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