Fe9Cu3O16

高熵材料 HEA 传统材料 TRA

MP-ID: mp-861469 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

Fe9Cu3O16

MP-ID

mp-861469

Elements

Sites

Density

5.4890

g/cm³

Volume

287.16

Å³

Cell a

5.8570

Cell b

5.8792

Cell c

8.3393

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

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
18.46	4.8051	11.9	(0,1,1)
18.51	4.7930	11.3	(1,0,1)
30.39	2.9412	68.1	(1,1,2)
30.41	2.9396	17.0	(0,2,0)
30.53	2.9285	16.7	(2,0,0)
35.73	2.5130	49.1	(0,1,3)
35.76	2.5113	49.4	(1,0,3)
35.83	2.5059	100.0	(1,2,1)
35.91	2.5007	99.6	(2,1,1)
37.43	2.4026	12.3	(0,2,2)
37.53	2.3965	12.3	(2,0,2)
43.40	2.0848	15.9	(0,0,4)
43.63	2.0747	31.7	(2,2,0)
53.92	1.7006	5.7	(0,2,4)
53.99	1.6984	5.6	(2,0,4)
54.02	1.6975	11.4	(1,3,2)
54.17	1.6932	11.2	(3,1,2)
57.43	1.6045	15.8	(0,1,5)
57.45	1.6041	15.6	(1,0,5)
57.54	1.6017	8.1	(0,3,3)
57.67	1.5985	30.8	(2,3,1)
57.70	1.5977	8.2	(3,0,3)
57.76	1.5963	30.5	(3,2,1)
63.23	1.4706	84.8	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.40491

eV/atom

Energy/atom

-7.39403

eV/atom

Energy above Hull

0.1379

eV/atom

Uncorrected Energy

-6.2763

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

43.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.149740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (2)

aaabxkfa aaaefrls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861469

Reference Citation

The crystal structure and related material properties of Fe9Cu3O16 were obtained from the Materials Project database (MP-ID: mp-861469, 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   5.85702400
_cell_length_b   5.87923900
_cell_length_c   8.33928600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe9Cu3O16
_chemical_formula_sum   'Fe9 Cu3 O16'
_cell_volume   287.16201185
_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  0.50000000  0.50000000  0.99750600  1.0
  Fe  Fe1  1  0.75446000  0.00000000  0.12255800  1.0
  Fe  Fe2  1  0.24554000  0.00000000  0.12255800  1.0
  Fe  Fe3  1  0.50000000  0.75257100  0.37751300  1.0
  Fe  Fe4  1  0.50000000  0.24742900  0.37751300  1.0
  Fe  Fe5  1  0.24977200  0.50000000  0.62592100  1.0
  Fe  Fe6  1  0.75022800  0.50000000  0.62592100  1.0
  Fe  Fe7  1  0.00000000  0.75496100  0.87595500  1.0
  Fe  Fe8  1  0.00000000  0.24503900  0.87595500  1.0
  Cu  Cu9  1  0.00000000  0.50000000  0.25336500  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.50174000  1.0
  Cu  Cu11  1  0.50000000  0.00000000  0.74705600  1.0
  O  O12  1  0.00000000  0.22587700  0.10928000  1.0
  O  O13  1  0.00000000  0.77412300  0.10928000  1.0
  O  O14  1  0.50000000  0.76960900  0.12806600  1.0
  O  O15  1  0.50000000  0.23039100  0.12806600  1.0
  O  O16  1  0.72687000  0.00000000  0.35662800  1.0
  O  O17  1  0.27313000  0.00000000  0.35662800  1.0
  O  O18  1  0.27164200  0.50000000  0.39135800  1.0
  O  O19  1  0.72835800  0.50000000  0.39135800  1.0
  O  O20  1  0.50000000  0.27816300  0.61124200  1.0
  O  O21  1  0.50000000  0.72183700  0.61124200  1.0
  O  O22  1  0.00000000  0.72632700  0.64221600  1.0
  O  O23  1  0.00000000  0.27367300  0.64221600  1.0
  O  O24  1  0.22991600  0.50000000  0.86645500  1.0
  O  O25  1  0.77008400  0.50000000  0.86645500  1.0
  O  O26  1  0.77850500  0.00000000  0.88761800  1.0
  O  O27  1  0.22149500  0.00000000  0.88761800  1.0

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