Fe2CoO6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-772739 · Space group: C2 (#5)
Basic Information
Formula
Fe2CoO6
MP-ID
mp-772739
Elements
3
Sites
27
Density
5.0866
g/cm³
Volume
261.12
ų
Cell a
8.2980
Å
Cell b
8.2980
Å
Cell c
4.3581
Å
α Angle
89.37
°
β Angle
89.37
°
γ Angle
60.48
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 20.38 | 4.3577 | 7.8 | (0,0,0,1) |
| 21.42 | 4.1486 | 2.0 | (2,1,-3,0) |
| 23.76 | 3.7448 | 11.7 | (1,1,-2,1) |
| 23.78 | 3.7416 | 18.0 | (1,0,-1,1) |
| 23.92 | 3.7205 | 21.6 | (1,0,-1,-1) |
| 24.03 | 3.7028 | 11.4 | (1,1,-2,-1) |
| 29.57 | 3.0214 | 100.0 | (2,1,-3,1) |
| 29.62 | 3.0163 | 87.2 | (1,-1,0,1) |
| 29.90 | 2.9883 | 97.1 | (2,1,-3,-1) |
| 32.09 | 2.7890 | 27.4 | (2,0,-2,1) |
| 32.13 | 2.7855 | 12.9 | (2,2,-4,1) |
| 32.30 | 2.7715 | 22.9 | (2,0,-2,-1) |
| 32.55 | 2.7510 | 10.7 | (2,2,-4,-1) |
| 32.74 | 2.7351 | 2.4 | (2,-1,-1,0) |
| 32.92 | 2.7207 | 1.6 | (3,1,-4,0) |
| 33.03 | 2.7121 | 1.3 | (3,2,-5,0) |
| 37.36 | 2.4070 | 74.2 | (3,0,-3,0) |
| 37.65 | 2.3894 | 36.4 | (3,3,-6,0) |
| 38.83 | 2.3191 | 7.9 | (2,-1,-1,1) |
| 38.85 | 2.3179 | 7.0 | (3,1,-4,1) |
| 38.90 | 2.3151 | 7.8 | (3,2,-5,1) |
| 38.92 | 2.3141 | 7.9 | (2,-1,-1,-1) |
| 39.21 | 2.2979 | 8.3 | (3,1,-4,-1) |
| 39.34 | 2.2903 | 6.9 | (3,2,-5,-1) |
Energy Properties
Formation Energy/atom
-1.15240
eV/atom
Energy/atom
-7.12587
eV/atom
Energy above Hull
0.1535
eV/atom
Uncorrected Energy
-5.9845
eV/atom
Volume/atom
9.67
ų
c/a Ratio
0.5252
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
28.2508
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.108190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
45.3959
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.803%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7512
smaller = more stable mixing
VEC
5.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.099
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.476
Family
O-rich Multi-Component
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-772739
Reference Citation
The crystal structure and related material properties of Fe2CoO6 were obtained from the Materials Project database (MP-ID: mp-772739, 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_Fe2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29798606
_cell_length_b 8.29798606
_cell_length_c 4.35808788
_cell_angle_alpha 89.37099615
_cell_angle_beta 89.37099615
_cell_angle_gamma 60.48464674
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2CoO6
_chemical_formula_sum 'Fe6 Co3 O18'
_cell_volume 261.11825255
_cell_formula_units_Z 3
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 0.35587300 0.00037800 0.00545500 1.0
Fe Fe1 1 0.68311400 0.00039600 0.50198700 1.0
Fe Fe2 1 0.99962200 0.64412700 0.99454500 1.0
Fe Fe3 1 0.30598800 0.69401200 0.50000000 1.0
Fe Fe4 1 0.99960400 0.31688600 0.49801300 1.0
Fe Fe5 1 0.64761200 0.35238800 0.00000000 1.0
Co Co6 1 0.66992300 0.66384900 0.50463400 1.0
Co Co7 1 0.99534400 0.00465600 0.00000000 1.0
Co Co8 1 0.33615100 0.33007700 0.49536600 1.0
O O9 1 0.21104500 0.90635400 0.77354300 1.0
O O10 1 0.45526700 0.77475200 0.26949000 1.0
O O11 1 0.58123700 0.88282200 0.73489500 1.0
O O12 1 0.54655000 0.57586000 0.74104400 1.0
O O13 1 0.77580600 0.77587900 0.27712900 1.0
O O14 1 0.89572200 0.89007200 0.75640100 1.0
O O15 1 0.78023300 0.44816700 0.27117900 1.0
O O16 1 0.09364600 0.78895500 0.22645700 1.0
O O17 1 0.88437700 0.53609900 0.72958000 1.0
O O18 1 0.88552200 0.21908300 0.76050100 1.0
O O19 1 0.22524800 0.54473300 0.73051000 1.0
O O20 1 0.11717800 0.41876300 0.26510500 1.0
O O21 1 0.42414000 0.45345000 0.25895600 1.0
O O22 1 0.22412100 0.22419400 0.72287100 1.0
O O23 1 0.10992800 0.10427800 0.24359900 1.0
O O24 1 0.55183300 0.21976700 0.72882100 1.0
O O25 1 0.46390100 0.11562300 0.27042000 1.0
O O26 1 0.78091700 0.11447800 0.23949900 1.0
