Fe3Co7O20
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-775826 · Space group: P2/m (#10)
Basic Information
Formula
Fe3Co7O20
MP-ID
mp-775826
Elements
3
Sites
30
Density
4.3707
g/cm³
Volume
341.96
ų
Cell a
2.8954
Å
Cell b
5.7896
Å
Cell c
20.5877
Å
α Angle
82.24
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 18.74 | 4.7344 | 100.0 | (0,1,-2) |
| 36.43 | 2.4665 | 22.8 | (1,1,3) |
| 36.58 | 2.4564 | 11.4 | (0,1,8) |
| 38.01 | 2.3672 | 3.6 | (0,2,-4) |
| 38.11 | 2.3612 | 5.2 | (1,0,5) |
| 38.22 | 2.3546 | 2.6 | (0,2,6) |
| 44.24 | 2.0471 | 30.9 | (1,2,1) |
| 44.41 | 2.0399 | 15.2 | (0,0,10) |
| 48.48 | 1.8779 | 6.2 | (1,1,-7) |
| 48.54 | 1.8757 | 3.1 | (0,3,4) |
| 58.48 | 1.5781 | 1.2 | (0,3,-6) |
| 58.53 | 1.5770 | 9.9 | (1,3,-1) |
| 58.69 | 1.5730 | 4.9 | (0,1,-12) |
| 64.34 | 1.4479 | 7.2 | (1,2,-9) |
| 64.35 | 1.4477 | 4.5 | (2,0,0) |
| 64.37 | 1.4474 | 3.6 | (0,4,2) |
| 64.63 | 1.4421 | 8.6 | (1,2,11) |
| 67.68 | 1.3844 | 4.6 | (2,1,-2) |
| 67.92 | 1.3800 | 4.6 | (1,3,9) |
| 67.97 | 1.3791 | 4.5 | (1,1,13) |
| 76.36 | 1.2472 | 2.3 | (2,1,8) |
| 76.69 | 1.2427 | 1.1 | (0,3,14) |
| 77.19 | 1.2358 | 1.5 | (1,4,-3) |
| 77.25 | 1.2350 | 1.1 | (2,2,-4) |
Energy Properties
Formation Energy/atom
-1.07670
eV/atom
Energy/atom
-6.88681
eV/atom
Energy above Hull
0.1008
eV/atom
Uncorrected Energy
-5.8210
eV/atom
Volume/atom
11.40
ų
c/a Ratio
7.1105
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
19.0015
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.055570
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
0.8401
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.9849
J/mol·K
Ω Parameter
47.1606
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.648%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7426
smaller = more stable mixing
VEC
5.567
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.093
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7647
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.544
Family
O-rich Multi-Component
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-775826
Reference Citation
The crystal structure and related material properties of Fe3Co7O20 were obtained from the Materials Project database (MP-ID: mp-775826, 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_Fe3Co7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89538200
_cell_length_b 5.78964000
_cell_length_c 20.58770982
_cell_angle_alpha 82.24012974
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Co7O20
_chemical_formula_sum 'Fe3 Co7 O20'
_cell_volume 341.95594755
_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 0.00000000 0.09865600 0.79903800 1.0
Fe Fe1 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.90134400 0.20096200 1.0
Co Co3 1 0.50000000 0.89508600 0.69821100 1.0
Co Co4 1 0.50000000 0.30023100 0.89945500 1.0
Co Co5 1 0.50000000 0.69976900 0.10054500 1.0
Co Co6 1 0.00000000 0.30122500 0.40062300 1.0
Co Co7 1 0.50000000 0.10491400 0.30178900 1.0
Co Co8 1 0.50000000 0.50000000 0.50000000 1.0
Co Co9 1 0.00000000 0.69877500 0.59937700 1.0
O O10 1 0.00000000 0.68591300 0.69190600 1.0
O O11 1 0.50000000 0.90797300 0.60632200 1.0
O O12 1 0.50000000 0.32243100 0.80778300 1.0
O O13 1 0.00000000 0.10601500 0.70274400 1.0
O O14 1 0.50000000 0.87601200 0.79088800 1.0
O O15 1 0.00000000 0.51049800 0.90303700 1.0
O O16 1 0.00000000 0.08936200 0.89582500 1.0
O O17 1 0.50000000 0.27724700 0.99128400 1.0
O O18 1 0.00000000 0.48950200 0.09696300 1.0
O O19 1 0.50000000 0.72275300 0.00871600 1.0
O O20 1 0.00000000 0.91063800 0.10417500 1.0
O O21 1 0.50000000 0.67756900 0.19221700 1.0
O O22 1 0.00000000 0.31408700 0.30809400 1.0
O O23 1 0.50000000 0.12398800 0.20911200 1.0
O O24 1 0.00000000 0.89398500 0.29725600 1.0
O O25 1 0.00000000 0.29072200 0.49313800 1.0
O O26 1 0.50000000 0.51001300 0.40757500 1.0
O O27 1 0.50000000 0.09202700 0.39367800 1.0
O O28 1 0.00000000 0.70927800 0.50686200 1.0
O O29 1 0.50000000 0.48998700 0.59242500 1.0
