Fe13Cu5O24
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-758556 · Space group: P1 (#1)
Basic Information
Formula
Fe13Cu5O24
MP-ID
mp-758556
Elements
3
Sites
42
Density
5.5153
g/cm³
Volume
429.85
ų
Cell a
5.8491
Å
Cell b
5.9139
Å
Cell c
13.0632
Å
α Angle
102.14
°
β Angle
102.41
°
γ Angle
92.12
°
Space Group
P1
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 |
|---|---|---|---|
| 7.11 | 12.4350 | 1.9 | (0,0,1) |
| 18.36 | 4.8310 | 43.0 | (0,1,1) |
| 18.51 | 4.7935 | 25.4 | (0,1,-2) |
| 18.57 | 4.7792 | 41.4 | (1,0,1) |
| 18.58 | 4.7749 | 21.8 | (1,0,-2) |
| 20.98 | 4.2347 | 4.5 | (1,-1,0) |
| 21.44 | 4.1450 | 1.6 | (0,0,3) |
| 28.72 | 3.1088 | 1.6 | (0,0,4) |
| 30.09 | 2.9699 | 42.1 | (1,-1,-3) |
| 30.25 | 2.9549 | 37.2 | (0,2,-1) |
| 30.25 | 2.9545 | 46.4 | (1,-1,3) |
| 30.59 | 2.9226 | 50.4 | (2,0,-1) |
| 30.64 | 2.9174 | 37.6 | (1,1,2) |
| 30.85 | 2.8989 | 49.9 | (1,1,-4) |
| 35.15 | 2.5528 | 100.0 | (1,-2,-1) |
| 35.30 | 2.5424 | 91.2 | (1,-2,2) |
| 35.42 | 2.5341 | 86.4 | (2,-1,-2) |
| 35.48 | 2.5299 | 75.3 | (2,-1,1) |
| 35.76 | 2.5112 | 85.4 | (0,1,4) |
| 35.93 | 2.4992 | 92.7 | (1,0,4) |
| 35.96 | 2.4973 | 79.2 | (1,0,-5) |
| 35.99 | 2.4953 | 76.9 | (0,1,-5) |
| 36.14 | 2.4852 | 96.3 | (1,2,0) |
| 36.31 | 2.4743 | 80.3 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-1.32278
eV/atom
Energy/atom
-7.25987
eV/atom
Energy above Hull
0.2020
eV/atom
Uncorrected Energy
-6.1690
eV/atom
Volume/atom
10.23
ų
c/a Ratio
2.2334
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
61.0018
μB
Mag. Ordering
FiM
Mag. Sites
30
Magnetization/Volume
0.141910
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
0.376
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-758556
Reference Citation
The crystal structure and related material properties of Fe13Cu5O24 were obtained from the Materials Project database (MP-ID: mp-758556, 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 5.84910600
_cell_length_b 5.91392656
_cell_length_c 13.06318001
_cell_angle_alpha 102.13864484
_cell_angle_beta 102.40964539
_cell_angle_gamma 92.11547100
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe13Cu5O24
_chemical_formula_sum 'Fe13 Cu5 O24'
_cell_volume 429.84831109
_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 0.01155800 0.00913700 0.00268200 1.0
Fe Fe1 1 0.08053900 0.57335500 0.16101900 1.0
Fe Fe2 1 0.37888900 0.12143900 0.25655500 1.0
Fe Fe3 1 0.87073100 0.12807300 0.24740000 1.0
Fe Fe4 1 0.65065800 0.67667800 0.33905900 1.0
Fe Fe5 1 0.20589700 0.96206100 0.41870300 1.0
Fe Fe6 1 0.76818500 0.22917900 0.50178100 1.0
Fe Fe7 1 0.04218600 0.79144300 0.58339300 1.0
Fe Fe8 1 0.31796800 0.35346400 0.66599600 1.0
Fe Fe9 1 0.87987400 0.62028000 0.74861000 1.0
Fe Fe10 1 0.42936100 0.90943300 0.83047300 1.0
Fe Fe11 1 0.20277500 0.45680300 0.91370500 1.0
Fe Fe12 1 0.70310300 0.46084600 0.91131300 1.0
Cu Cu13 1 0.54147300 0.29296600 0.08359200 1.0
Cu Cu14 1 0.54293300 0.79113400 0.08361700 1.0
Cu Cu15 1 0.20925600 0.46244400 0.41610100 1.0
Cu Cu16 1 0.54178900 0.79171300 0.58483100 1.0
Cu Cu17 1 0.87556100 0.12101400 0.75080000 1.0
O O18 1 0.28379500 0.51524100 0.06660800 1.0
O O19 1 0.77476500 0.54110400 0.06879700 1.0
O O20 1 0.31020000 0.04245700 0.09858200 1.0
O O21 1 0.78938900 0.06273700 0.08662600 1.0
O O22 1 0.60724500 0.89064000 0.24844400 1.0
O O23 1 0.61781400 0.35676800 0.26259600 1.0
O O24 1 0.13596000 0.88850300 0.25981700 1.0
O O25 1 0.15153700 0.35726000 0.25627600 1.0
O O26 1 0.45299000 0.17625100 0.41094300 1.0
O O27 1 0.98902100 0.19839900 0.41229400 1.0
O O28 1 0.96075300 0.74308200 0.42841600 1.0
O O29 1 0.42660500 0.72852300 0.42330600 1.0
O O30 1 0.25828300 0.04102300 0.57372700 1.0
O O31 1 0.27750100 0.57013100 0.57610000 1.0
O O32 1 0.80676500 0.01201700 0.59146100 1.0
O O33 1 0.82688300 0.54275200 0.59453000 1.0
O O34 1 0.65887300 0.85631000 0.74771100 1.0
O O35 1 0.12465700 0.83998100 0.73839800 1.0
O O36 1 0.10072200 0.38789700 0.75855200 1.0
O O37 1 0.63292900 0.40800400 0.75705500 1.0
O O38 1 0.96094600 0.68557400 0.90845700 1.0
O O39 1 0.94553800 0.23413700 0.91051800 1.0
O O40 1 0.44566000 0.23876300 0.90411500 1.0
O O41 1 0.45843200 0.68098500 0.91703900 1.0
