MgFe2CoO7
High-Entropy Materials HEAMP-ID: mp-1042681 · Space group: P2_1/c (#14)
Basic Information
Formula
MgFe2CoO7
MP-ID
mp-1042681
Elements
4
Sites
88
Density
4.1496
g/cm³
Volume
982.56
ų
Cell a
7.1398
Å
Cell b
10.8765
Å
Cell c
13.3332
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
108.38
°
Space Group
P2_1/c
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 |
|---|---|---|---|
| 10.84 | 8.1617 | 12.7 | (0,1,1) |
| 13.28 | 6.6666 | 58.4 | (0,0,2) |
| 14.67 | 6.0403 | 4.7 | (1,0,1) |
| 17.18 | 5.1607 | 2.3 | (0,2,0) |
| 18.03 | 4.9212 | 2.9 | (1,-2,0) |
| 18.43 | 4.8128 | 6.7 | (0,2,1) |
| 18.67 | 4.7520 | 1.5 | (1,0,2) |
| 19.00 | 4.6719 | 9.9 | (1,1,1) |
| 21.77 | 4.0820 | 3.3 | (0,1,3) |
| 22.26 | 3.9939 | 8.1 | (1,1,2) |
| 22.46 | 3.9593 | 31.4 | (1,-2,2) |
| 24.01 | 3.7068 | 3.3 | (1,-1,3) |
| 25.66 | 3.4711 | 1.4 | (1,2,1) |
| 25.84 | 3.4482 | 1.3 | (2,-1,1) |
| 26.31 | 3.3877 | 15.9 | (2,0,0) |
| 26.47 | 3.3677 | 1.3 | (0,2,3) |
| 26.53 | 3.3595 | 21.7 | (2,-2,0) |
| 26.74 | 3.3333 | 2.4 | (0,0,4) |
| 26.76 | 3.3314 | 10.6 | (0,3,1) |
| 26.87 | 3.3183 | 2.8 | (1,1,3) |
| 27.16 | 3.2834 | 1.1 | (2,0,1) |
| 27.38 | 3.2577 | 10.7 | (2,-2,1) |
| 28.36 | 3.1469 | 100.0 | (2,-1,2) |
| 28.47 | 3.1356 | 11.1 | (1,-3,2) |
Energy Properties
Formation Energy/atom
-1.37858
eV/atom
Energy/atom
-6.86401
eV/atom
Energy above Hull
0.2606
eV/atom
Uncorrected Energy
-5.8677
eV/atom
Volume/atom
11.17
ų
c/a Ratio
1.8674
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
80.0454
μB
Mag. Ordering
FiM
Mag. Sites
36
Magnetization/Volume
0.081470
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0336
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5930
J/mol·K
Ω Parameter
6.6237
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.329%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8428
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.790
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7456
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042681
Reference Citation
The crystal structure and related material properties of MgFe2CoO7 were obtained from the Materials Project database (MP-ID: mp-1042681, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_MgFe2CoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13981446
_cell_length_b 10.87651818
_cell_length_c 13.33319700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.38413094
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe2CoO7
_chemical_formula_sum 'Mg8 Fe16 Co8 O56'
_cell_volume 982.56338203
_cell_formula_units_Z 8
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
Mg Mg0 1 0.04881400 0.77282000 0.48846900 1.0
Mg Mg1 1 0.31233800 0.94626100 0.86261700 1.0
Mg Mg2 1 0.68766200 0.55373900 0.36261700 1.0
Mg Mg3 1 0.68766200 0.05373900 0.13738300 1.0
Mg Mg4 1 0.31233800 0.44626100 0.63738300 1.0
Mg Mg5 1 0.04881400 0.27282000 0.01153100 1.0
Mg Mg6 1 0.95118600 0.22718000 0.51153100 1.0
Mg Mg7 1 0.95118600 0.72718000 0.98846900 1.0
Fe Fe8 1 0.82661700 0.97018200 0.87854300 1.0
Fe Fe9 1 0.41436100 0.68557900 0.00799000 1.0
Fe Fe10 1 0.41436100 0.18557900 0.49201000 1.0
Fe Fe11 1 0.58563900 0.31442100 0.99201000 1.0
Fe Fe12 1 0.47142700 0.76501700 0.71516300 1.0
Fe Fe13 1 0.52857300 0.73498300 0.21516300 1.0
Fe Fe14 1 0.52857300 0.23498300 0.28483700 1.0
Fe Fe15 1 0.47142700 0.26501700 0.78483700 1.0
Fe Fe16 1 0.58563900 0.81442100 0.50799000 1.0
Fe Fe17 1 0.87746000 0.45894800 0.15535000 1.0
Fe Fe18 1 0.12254000 0.04105200 0.65535000 1.0
Fe Fe19 1 0.12254000 0.54105200 0.84465000 1.0
Fe Fe20 1 0.17338300 0.52981800 0.37854300 1.0
Fe Fe21 1 0.82661700 0.47018200 0.62145700 1.0
Fe Fe22 1 0.17338300 0.02981800 0.12145700 1.0
Fe Fe23 1 0.87746000 0.95894800 0.34465000 1.0
Co Co24 1 0.62123300 0.06791700 0.68314400 1.0
Co Co25 1 0.37876700 0.43208300 0.18314400 1.0
Co Co26 1 0.37876700 0.93208300 0.31685600 1.0
Co Co27 1 0.62123300 0.56791700 0.81685600 1.0
Co Co28 1 0.97787600 0.24793100 0.76706600 1.0
Co Co29 1 0.02212400 0.25206900 0.26706600 1.0
Co Co30 1 0.02212400 0.75206900 0.23293400 1.0
Co Co31 1 0.97787600 0.74793100 0.73293400 1.0
O O32 1 0.75883600 0.96836400 0.01072300 1.0
O O33 1 0.24116400 0.53163600 0.51072300 1.0
O O34 1 0.24116400 0.03163600 0.98927700 1.0
O O35 1 0.75883600 0.46836400 0.48927700 1.0
O O36 1 0.99346000 0.87138000 0.84609800 1.0
O O37 1 0.00654000 0.62862000 0.34609800 1.0
O O38 1 0.00654000 0.12862000 0.15390200 1.0
O O39 1 0.99346000 0.37138000 0.65390200 1.0
O O40 1 0.99437700 0.14334800 0.87528800 1.0
O O41 1 0.00562300 0.35665200 0.37528800 1.0
O O42 1 0.00562300 0.85665200 0.12471200 1.0
O O43 1 0.99437700 0.64334800 0.62471200 1.0
O O44 1 0.63640900 0.92634900 0.26974000 1.0
O O45 1 0.36359100 0.57365100 0.76974000 1.0
O O46 1 0.36359100 0.07365100 0.73026000 1.0
O O47 1 0.63640900 0.42634900 0.23026000 1.0
O O48 1 0.99148400 0.13816400 0.36777100 1.0
O O49 1 0.00851600 0.36183600 0.86777100 1.0
O O50 1 0.00851600 0.86183600 0.63222900 1.0
O O51 1 0.99148400 0.63816400 0.13222900 1.0
O O52 1 0.09521200 0.89175500 0.33495000 1.0
O O53 1 0.36285600 0.82910300 0.42769000 1.0
O O54 1 0.90478800 0.60824500 0.83495100 1.0
O O55 1 0.09521200 0.39175500 0.16504900 1.0
O O56 1 0.73386800 0.71243700 0.46045900 1.0
O O57 1 0.26613200 0.78756300 0.96045900 1.0
O O58 1 0.26613200 0.28756300 0.53954100 1.0
O O59 1 0.73386800 0.21243700 0.03954100 1.0
O O60 1 0.79546000 0.95494500 0.47790000 1.0
O O61 1 0.20454000 0.54505500 0.97790000 1.0
O O62 1 0.20454000 0.04505500 0.52210000 1.0
O O63 1 0.79546000 0.45494500 0.02210000 1.0
O O64 1 0.43702700 0.17335200 0.91362700 1.0
O O65 1 0.56297300 0.32664800 0.41362700 1.0
O O66 1 0.56297300 0.82664800 0.08637300 1.0
O O67 1 0.43702700 0.67335200 0.58637300 1.0
O O68 1 0.70960100 0.20846400 0.76753600 1.0
O O69 1 0.29039900 0.29153600 0.26753600 1.0
O O70 1 0.29039900 0.79153600 0.23246400 1.0
O O71 1 0.70960100 0.70846400 0.73246400 1.0
O O72 1 0.59298800 0.44238600 0.70083400 1.0
O O73 1 0.40701200 0.05761400 0.20083400 1.0
O O74 1 0.40701200 0.55761400 0.29916600 1.0
O O75 1 0.59298800 0.94238600 0.79916600 1.0
O O76 1 0.22770000 0.27619300 0.73217200 1.0
O O77 1 0.77230000 0.22380700 0.23217200 1.0
O O78 1 0.77230000 0.72380700 0.26782800 1.0
O O79 1 0.22770000 0.77619300 0.76782800 1.0
O O80 1 0.52480100 0.40744000 0.88102200 1.0
O O81 1 0.47519900 0.09256000 0.38102200 1.0
O O82 1 0.47519900 0.59256000 0.11897800 1.0
O O83 1 0.52480100 0.90744000 0.61897800 1.0
O O84 1 0.36285600 0.32910300 0.07231000 1.0
O O85 1 0.63714400 0.17089700 0.57231000 1.0
O O86 1 0.63714400 0.67089700 0.92769000 1.0
O O87 1 0.90478800 0.10824500 0.66504900 1.0
