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Fe9Cu3O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-705842 · Space group: P-1 (#2)

Basic Information

Formula
Fe9Cu3O16
MP-ID
mp-705842
Elements
3
Sites
28
Density
5.0751
g/cm³
Volume
310.58
ų
Cell a
6.0196
Å
Cell b
12.0636
Å
Cell c
10.3605
Å
α Angle
30.14
°
β Angle
55.30
°
γ Angle
60.39
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.39 8.5172 1.1 (0,1,1)
17.91 4.9535 27.6 (0,2,1)
17.92 4.9487 27.6 (1,0,0)
18.03 4.9195 28.8 (0,0,1)
18.17 4.8826 29.0 (1,2,2)
20.70 4.2919 4.0 (1,2,1)
29.47 3.0306 50.8 (1,0,-1)
29.47 3.0305 59.5 (1,-2,-1)
29.49 3.0288 50.7 (0,2,0)
29.63 3.0155 42.4 (1,4,3)
29.69 3.0094 42.2 (2,2,2)
29.94 2.9848 35.1 (1,2,3)
34.65 2.5885 93.9 (1,4,2)
34.66 2.5883 83.2 (1,2,0)
34.68 2.5864 93.2 (2,2,1)
34.74 2.5820 78.8 (1,-2,-2)
34.79 2.5784 77.4 (1,-2,0)
34.80 2.5780 83.6 (0,4,3)
34.88 2.5722 94.6 (2,4,3)
34.89 2.5717 84.2 (2,0,1)
35.00 2.5635 95.8 (0,2,3)
35.06 2.5594 93.9 (1,0,2)
35.14 2.5537 100.0 (1,4,4)
35.22 2.5483 98.1 (2,2,3)
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Energy Properties

Formation Energy/atom
-1.41906
eV/atom
Energy/atom
-7.40817
eV/atom
Energy above Hull
0.1237
eV/atom
Uncorrected Energy
-6.2905
eV/atom
Volume/atom
11.09
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
42.9993
μB
Mag. Ordering
FiM
Mag. Sites
24
Magnetization/Volume
0.138450
μB/ų

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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-705842
Reference Citation

The crystal structure and related material properties of Fe9Cu3O16 were obtained from the Materials Project database (MP-ID: mp-705842, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Fe9Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01963533
_cell_length_b   12.06356033
_cell_length_c   10.36054322
_cell_angle_alpha   30.14182568
_cell_angle_beta   55.29540956
_cell_angle_gamma   60.38729501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe9Cu3O16
_chemical_formula_sum   'Fe9 Cu3 O16'
_cell_volume   310.58087419
_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  0.00823400  0.00510400  0.99568000  1.0
  Fe  Fe1  1  0.24540300  0.99665100  0.25034800  1.0
  Fe  Fe2  1  0.00459700  0.50334900  0.99965200  1.0
  Fe  Fe3  1  0.12028100  0.99667300  0.63185100  1.0
  Fe  Fe4  1  0.24176600  0.49489600  0.25432000  1.0
  Fe  Fe5  1  0.62500000  0.25000000  0.12500000  1.0
  Fe  Fe6  1  0.12971900  0.50332700  0.61814900  1.0
  Fe  Fe7  1  0.62500000  0.25000000  0.62500000  1.0
  Fe  Fe8  1  0.62500000  0.75000000  0.62500000  1.0
  Cu  Cu9  1  0.62318900  0.99733500  0.63026100  1.0
  Cu  Cu10  1  0.62500000  0.75000000  0.12500000  1.0
  Cu  Cu11  1  0.62681100  0.50266500  0.61973900  1.0
  O  O12  1  0.38408700  0.00128900  0.38054100  1.0
  O  O13  1  0.37841100  0.23737700  0.37624400  1.0
  O  O14  1  0.85274000  0.99890800  0.37878300  1.0
  O  O15  1  0.37135600  0.48812100  0.39533600  1.0
  O  O16  1  0.36616800  0.73601700  0.38979200  1.0
  O  O17  1  0.37400800  0.25873100  0.85773200  1.0
  O  O18  1  0.87599200  0.24126900  0.39226800  1.0
  O  O19  1  0.85623100  0.49457700  0.38303300  1.0
  O  O20  1  0.39726000  0.50109200  0.87121700  1.0
  O  O21  1  0.37472500  0.75764700  0.85767900  1.0
  O  O22  1  0.87158900  0.26262300  0.87375600  1.0
  O  O23  1  0.87527500  0.74235300  0.39232100  1.0
  O  O24  1  0.86591300  0.49871100  0.86945900  1.0
  O  O25  1  0.39376900  0.00542300  0.86696700  1.0
  O  O26  1  0.88383200  0.76398300  0.86020800  1.0
  O  O27  1  0.87864400  0.01187900  0.85466400  1.0
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