Fe9Cu3O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-868046 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Fe9Cu3O16

MP-ID

mp-868046

Elements

Sites

Density

5.4892

g/cm³

Volume

287.15

Å³

Cell a

5.8570

Cell b

5.8792

Cell c

8.3393

α Angle

90.44

β Angle

90.00

γ Angle

90.01

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

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
18.40	4.8224	25.8	(0,1,-1)
18.51	4.7931	21.7	(1,0,-1)
18.51	4.7928	22.1	(1,0,1)
18.53	4.7878	22.5	(0,1,1)
30.31	2.9492	68.3	(1,-1,2)
30.31	2.9490	68.1	(1,1,-2)
30.41	2.9395	67.4	(0,2,0)
30.47	2.9335	66.8	(1,-1,-2)
30.48	2.9330	66.8	(1,1,2)
30.53	2.9285	66.4	(2,0,0)
35.62	2.5204	99.3	(0,1,-3)
35.76	2.5113	98.6	(1,0,-3)
35.76	2.5112	99.2	(1,0,3)
35.76	2.5109	98.4	(1,-2,1)
35.77	2.5105	98.5	(1,2,-1)
35.84	2.5056	97.1	(0,1,3)
35.87	2.5033	99.3	(2,-1,1)
35.88	2.5029	99.2	(2,1,-1)
35.90	2.5011	100.0	(1,-2,-1)
35.91	2.5007	99.4	(1,2,1)
35.94	2.4985	96.8	(2,-1,-1)
35.95	2.4980	97.9	(2,1,1)
37.29	2.4112	25.5	(0,2,-2)
37.53	2.3965	24.5	(2,0,-2)

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Energy Properties

Formation Energy/atom

-1.40226

eV/atom

Energy/atom

-7.39137

eV/atom

Energy above Hull

0.1405

eV/atom

Uncorrected Energy

-6.2737

eV/atom

Volume/atom

10.26

Å³

c/a Ratio

1.4238

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

43.0030

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.149760

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

0.9239

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6814

J/mol·K

Ω Parameter

3.2553

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.191%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7883

smaller = more stable mixing

VEC

6.036

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.791

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8410

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.419

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaaeginp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-868046

Reference Citation

The crystal structure and related material properties of Fe9Cu3O16 were obtained from the Materials Project database (MP-ID: mp-868046, 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_Fe9Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85702420
_cell_length_b   5.87923869
_cell_length_c   8.33928611
_cell_angle_alpha   90.43886154
_cell_angle_beta   90.00322436
_cell_angle_gamma   90.01393316
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe9Cu3O16
_chemical_formula_sum   'Fe9 Cu3 O16'
_cell_volume   287.15357765
_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
  Fe  Fe0  1  0.00064900  0.99800100  0.99750600  1.0
  Fe  Fe1  1  0.25416500  0.50146000  0.12255800  1.0
  Fe  Fe2  1  0.74683800  0.50171500  0.12244200  1.0
  Fe  Fe3  1  0.99973600  0.25079600  0.37751300  1.0
  Fe  Fe4  1  0.99988200  0.75026600  0.37549400  1.0
  Fe  Fe5  1  0.74947700  0.99757600  0.62592100  1.0
  Fe  Fe6  1  0.25037900  0.99872900  0.62599100  1.0
  Fe  Fe7  1  0.50014100  0.25318600  0.87595500  1.0
  Fe  Fe8  1  0.49963000  0.74726700  0.87551700  1.0
  Cu  Cu9  1  0.49970500  0.99822500  0.25336500  1.0
  Cu  Cu10  1  0.49997100  0.50021900  0.50174000  1.0
  Cu  Cu11  1  0.00014700  0.50266600  0.74705600  1.0
  O  O12  1  0.49933400  0.72410200  0.10928000  1.0
  O  O13  1  0.50036300  0.27658000  0.11056500  1.0
  O  O14  1  0.00076600  0.26783400  0.12806600  1.0
  O  O15  1  0.00143300  0.73054200  0.13199500  1.0
  O  O16  1  0.22657500  0.50664000  0.35662800  1.0
  O  O17  1  0.77173100  0.50647200  0.35784200  1.0
  O  O18  1  0.77134700  0.99497900  0.39135800  1.0
  O  O19  1  0.22716200  0.99288300  0.38938900  1.0
  O  O20  1  0.99915200  0.77638900  0.61124200  1.0
  O  O21  1  0.00170800  0.21890400  0.61883100  1.0
  O  O22  1  0.49960900  0.22455200  0.64221600  1.0
  O  O23  1  0.49896800  0.77834000  0.64174900  1.0
  O  O24  1  0.72962100  0.99816800  0.86645500  1.0
  O  O25  1  0.27064800  0.99910800  0.86654200  1.0
  O  O26  1  0.27821000  0.50128500  0.88761800  1.0
  O  O27  1  0.72265500  0.50311500  0.88916600  1.0

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