Fe2CuO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-770107 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Fe2CuO4

MP-ID

mp-770107

Elements

Sites

Density

5.4072

g/cm³

Volume

146.94

Å³

Cell a

5.9130

Cell b

5.9130

Cell c

5.9128

α Angle

119.66

β Angle

119.66

γ Angle

90.58

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.34	4.8363	15.6	(1,0,0)
18.34	4.8363	15.6	(0,1,0)
18.35	4.8358	15.6	(0,1,-1)
18.35	4.8358	15.6	(1,0,-1)
30.07	2.9717	69.0	(1,-1,1)
30.07	2.9717	69.0	(1,-1,-1)
30.23	2.9567	67.6	(1,1,0)
30.23	2.9563	67.6	(2,0,-1)
30.23	2.9563	67.6	(0,2,-1)
30.23	2.9563	67.6	(1,1,-2)
35.45	2.5321	98.7	(1,0,1)
35.45	2.5321	98.7	(0,1,1)
35.45	2.5319	98.7	(0,1,-2)
35.45	2.5319	98.7	(1,0,-2)
35.46	2.5318	98.7	(2,-1,0)
35.46	2.5318	98.7	(1,-2,0)
35.46	2.5317	98.8	(1,-2,1)
35.46	2.5317	98.8	(2,-1,-1)
35.73	2.5132	100.0	(2,1,-1)
35.73	2.5132	100.0	(1,2,-1)
35.73	2.5130	100.0	(2,1,-2)
35.73	2.5130	100.0	(1,2,-2)
37.18	2.4182	22.6	(2,0,0)
37.18	2.4181	22.6	(0,2,0)

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Energy Properties

Formation Energy/atom

-1.40723

eV/atom

Energy/atom

-7.24024

eV/atom

Energy above Hull

0.0815

eV/atom

Uncorrected Energy

-10.3994

eV/atom

Volume/atom

10.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0007

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.122510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.7806

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.255%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7855

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.455

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaabuekf aaadvfbj aaaeikec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770107

Reference Citation

The crystal structure and related material properties of Fe2CuO4 were obtained from the Materials Project database (MP-ID: mp-770107, 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_Fe2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91298585
_cell_length_b   5.91297117
_cell_length_c   5.91282995
_cell_angle_alpha   119.65944999
_cell_angle_beta   119.65924351
_cell_angle_gamma   90.58389376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuO4
_chemical_formula_sum   'Fe4 Cu2 O8'
_cell_volume   146.93518114
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.87499983  0.62499648  0.24999593  1.0
  Fe  Fe1  1  0.37499819  0.12500086  0.74999886  1.0
  Fe  Fe2  1  0.37500288  0.62499949  0.25000097  1.0
  Fe  Fe3  1  0.37500009  0.62500185  0.75000338  1.0
  Cu  Cu4  1  -0.00000695  0.00000561  0.99999373  1.0
  Cu  Cu5  1  0.75000600  0.24999434  0.50000628  1.0
  O  O6  1  0.61226296  0.38331327  0.22895527  1.0
  O  O7  1  0.61663274  0.84567857  0.22895999  1.0
  O  O8  1  0.61667665  0.38773278  0.77103573  1.0
  O  O9  1  0.13337412  0.40432340  0.27104603  1.0
  O  O10  1  0.13773948  0.86668491  0.27104457  1.0
  O  O11  1  0.15431900  0.38336778  0.77104056  1.0
  O  O12  1  0.59567766  0.86663360  0.72896084  1.0
  O  O13  1  0.13331836  0.86226605  0.72895787  1.0

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