Fe13Cu5O24
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-763652 · Space group: P-1 (#2)
Basic Information
Formula
Fe13Cu5O24
MP-ID
mp-763652
Elements
3
Sites
42
Density
5.1213
g/cm³
Volume
462.92
ų
Cell a
6.0104
Å
Cell b
6.0678
Å
Cell c
13.3905
Å
α Angle
103.48
°
β Angle
102.82
°
γ Angle
88.39
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.99 | 4.9316 | 24.5 | (0,1,-2) |
| 18.00 | 4.9294 | 30.4 | (0,1,1) |
| 18.02 | 4.9213 | 23.3 | (1,0,1) |
| 18.19 | 4.8777 | 31.0 | (1,0,-2) |
| 20.51 | 4.3295 | 4.0 | (1,1,-1) |
| 20.99 | 4.2328 | 1.4 | (0,0,3) |
| 29.42 | 3.0365 | 46.0 | (1,1,2) |
| 29.45 | 3.0327 | 51.1 | (0,2,-1) |
| 29.61 | 3.0169 | 40.0 | (1,1,-4) |
| 29.74 | 3.0039 | 35.0 | (2,0,-1) |
| 29.83 | 2.9952 | 50.5 | (1,-1,3) |
| 30.04 | 2.9745 | 35.3 | (1,-1,-3) |
| 34.38 | 2.6084 | 76.6 | (1,2,0) |
| 34.46 | 2.6025 | 88.4 | (1,2,-3) |
| 34.52 | 2.5980 | 91.1 | (2,1,0) |
| 34.70 | 2.5854 | 100.0 | (2,1,-3) |
| 35.00 | 2.5635 | 80.3 | (1,0,4) |
| 35.07 | 2.5590 | 79.2 | (0,1,-5) |
| 35.08 | 2.5581 | 88.6 | (0,1,4) |
| 35.11 | 2.5561 | 69.6 | (1,-2,2) |
| 35.20 | 2.5493 | 85.3 | (1,-2,-1) |
| 35.25 | 2.5459 | 78.2 | (2,-1,1) |
| 35.27 | 2.5449 | 79.1 | (1,0,-5) |
| 35.43 | 2.5335 | 90.6 | (2,-1,-2) |
Energy Properties
Formation Energy/atom
-1.40793
eV/atom
Energy/atom
-7.34501
eV/atom
Energy above Hull
0.1168
eV/atom
Uncorrected Energy
-6.2542
eV/atom
Volume/atom
11.02
ų
c/a Ratio
2.2279
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
61.0000
μB
Mag. Ordering
FiM
Mag. Sites
31
Magnetization/Volume
0.131770
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
0.9361
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7830
J/mol·K
Ω Parameter
3.0607
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.212%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7874
smaller = more stable mixing
VEC
6.071
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.916
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8521
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.433
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-763652
Reference Citation
The crystal structure and related material properties of Fe13Cu5O24 were obtained from the Materials Project database (MP-ID: mp-763652, 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_Fe13Cu5O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01039505
_cell_length_b 6.06776970
_cell_length_c 13.39044865
_cell_angle_alpha 103.47708229
_cell_angle_beta 102.81761367
_cell_angle_gamma 88.39286672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe13Cu5O24
_chemical_formula_sum 'Fe13 Cu5 O24'
_cell_volume 462.92006022
_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 0.99369900 0.00681100 0.00261000 1.0
Fe Fe1 1 0.58941200 0.07703600 0.16408000 1.0
Fe Fe2 1 0.12423500 0.37896900 0.25079900 1.0
Fe Fe3 1 0.12008000 0.87340000 0.24769000 1.0
Fe Fe4 1 0.66219700 0.65499800 0.33664500 1.0
Fe Fe5 1 0.45774400 0.21055500 0.41974500 1.0
Fe Fe6 1 0.26918800 0.76407100 0.49965700 1.0
Fe Fe7 1 0.79228200 0.04183100 0.58338000 1.0
Fe Fe8 1 0.31470800 0.31946900 0.66688500 1.0
Fe Fe9 1 0.12528200 0.87281300 0.74722300 1.0
Fe Fe10 1 0.92141400 0.42760900 0.83030100 1.0
Fe Fe11 1 0.46248100 0.20909400 0.91814700 1.0
Fe Fe12 1 0.45942300 0.70382500 0.91590500 1.0
Cu Cu13 1 0.79041500 0.54081800 0.08300500 1.0
Cu Cu14 1 0.29208100 0.54159500 0.08295600 1.0
Cu Cu15 1 0.95779200 0.21082300 0.41736500 1.0
Cu Cu16 1 0.79165500 0.54188800 0.58407900 1.0
Cu Cu17 1 0.62598200 0.87203900 0.74951000 1.0
O O18 1 0.55967600 0.28597600 0.07585100 1.0
O O19 1 0.53898000 0.77498700 0.07612300 1.0
O O20 1 0.04385300 0.30809800 0.09002600 1.0
O O21 1 0.02428600 0.80020700 0.09020600 1.0
O O22 1 0.35581600 0.62124300 0.24455100 1.0
O O23 1 0.90095700 0.63694900 0.26082400 1.0
O O24 1 0.36080100 0.12206000 0.25402800 1.0
O O25 1 0.89517900 0.13567800 0.25642800 1.0
O O26 1 0.23410700 0.46125000 0.41121600 1.0
O O27 1 0.20521600 0.97855500 0.40900900 1.0
O O28 1 0.68483600 0.95601000 0.42460100 1.0
O O29 1 0.70766900 0.43522400 0.42220400 1.0
O O30 1 0.53051500 0.26388300 0.57858700 1.0
O O31 1 0.01346000 0.28950400 0.57646800 1.0
O O32 1 0.57106300 0.79450400 0.59092300 1.0
O O33 1 0.05239200 0.81996900 0.58828400 1.0
O O34 1 0.87634200 0.64720900 0.74535800 1.0
O O35 1 0.89831200 0.12702800 0.74261900 1.0
O O36 1 0.37818400 0.10325500 0.75693700 1.0
O O37 1 0.34963700 0.62285100 0.75560900 1.0
O O38 1 0.22251300 0.96011700 0.91225900 1.0
O O39 1 0.68800800 0.94645200 0.90959100 1.0
O O40 1 0.68099200 0.44782500 0.90571200 1.0
O O41 1 0.22713400 0.46352000 0.92260200 1.0
