Basic Information
Formula
Mn2Co2O5
MP-ID
mp-974861
Elements
3
Sites
9
Density
5.2771
g/cm³
Volume
96.84
ų
Cell a
3.6479
Å
Cell b
3.6479
Å
Cell c
7.2769
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.16 | 7.2769 | 2.4 | (0,0,1) |
| 24.40 | 3.6479 | 2.3 | (1,0,0) |
| 24.47 | 3.6384 | 2.4 | (0,0,2) |
| 34.78 | 2.5795 | 36.5 | (1,1,0) |
| 34.83 | 2.5761 | 100.0 | (1,0,2) |
| 36.97 | 2.4312 | 2.0 | (1,1,1) |
| 37.06 | 2.4256 | 4.7 | (0,0,3) |
| 42.98 | 2.1043 | 2.6 | (1,1,2) |
| 44.87 | 2.0199 | 1.7 | (1,0,3) |
| 50.01 | 1.8240 | 33.9 | (2,0,0) |
| 50.14 | 1.8192 | 10.4 | (0,0,4) |
| 62.38 | 1.4886 | 33.1 | (2,1,2) |
| 62.47 | 1.4867 | 20.4 | (1,1,4) |
| 63.85 | 1.4578 | 2.5 | (2,0,3) |
| 73.42 | 1.2897 | 9.0 | (2,2,0) |
| 73.53 | 1.2881 | 11.7 | (2,0,4) |
| 83.87 | 1.1536 | 5.4 | (3,1,0) |
| 83.90 | 1.1533 | 6.7 | (3,0,2) |
| 84.11 | 1.1509 | 6.1 | (1,0,6) |
Energy Properties
Formation Energy/atom
-1.20205
eV/atom
Energy/atom
-7.57212
eV/atom
Energy above Hull
0.5102
eV/atom
Uncorrected Energy
-6.4558
eV/atom
Volume/atom
10.76
ų
c/a Ratio
1.9948
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
13.9921
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.144490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
6.3733
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.719%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8642
smaller = more stable mixing
VEC
5.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.988
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974861
Reference Citation
The crystal structure and related material properties of Mn2Co2O5 were obtained from the Materials Project database (MP-ID: mp-974861, 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_Mn2Co2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64792500
_cell_length_b 3.64792500
_cell_length_c 7.27687700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Co2O5
_chemical_formula_sum 'Mn2 Co2 O5'
_cell_volume 96.83599867
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.76107100 1.0
Co Co3 1 0.50000000 0.50000000 0.23892900 1.0
O O4 1 0.00000000 0.50000000 0.81345800 1.0
O O5 1 0.00000000 0.50000000 0.18654200 1.0
O O6 1 0.50000000 0.50000000 0.50000000 1.0
O O7 1 0.50000000 0.00000000 0.81345800 1.0
O O8 1 0.50000000 0.00000000 0.18654200 1.0
