Mn(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757157 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mn(CoO2)4

MP-ID

mp-757157

Elements

Sites

Density

5.1671

g/cm³

Volume

134.55

Å³

Cell a

5.6825

Cell b

5.6912

Cell c

5.7139

α Angle

91.12

β Angle

119.72

γ Angle

117.60

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.60	4.7715	100.0	(0,1,0)
18.85	4.7085	11.2	(1,0,-1)
18.90	4.6947	7.1	(0,0,1)
19.27	4.6061	7.1	(1,-1,0)
21.47	4.1383	6.5	(1,0,0)
21.84	4.0698	6.4	(0,1,-1)
22.27	3.9914	4.2	(1,-1,-1)
30.35	2.9451	1.6	(1,1,-1)
30.74	2.9084	2.5	(0,1,1)
31.27	2.8601	1.8	(1,-1,1)
31.32	2.8564	2.6	(1,0,-2)
31.47	2.8430	2.4	(1,-2,0)
31.52	2.8386	2.5	(2,-1,-1)
35.63	2.5198	1.2	(1,1,0)
36.11	2.4874	1.1	(2,0,-1)
36.20	2.4813	1.5	(1,0,1)
36.29	2.4752	1.2	(0,2,-1)
36.36	2.4706	1.1	(1,1,-2)
36.74	2.4461	8.4	(2,-1,0)
36.79	2.4429	10.2	(0,1,-2)
36.87	2.4378	1.6	(1,-2,-1)
36.97	2.4315	1.0	(1,-1,-2)
37.06	2.4260	1.5	(1,-2,1)
37.27	2.4124	11.0	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-1.29638

eV/atom

Energy/atom

-7.24095

eV/atom

Energy above Hull

0.0703

eV/atom

Uncorrected Energy

-6.1859

eV/atom

Volume/atom

10.35

Å³

c/a Ratio

1.0055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0671

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.045090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

10.4757

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.369%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7953

smaller = more stable mixing

VEC

5.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.473

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (1)

aaaegcoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757157

Reference Citation

The crystal structure and related material properties of Mn(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-757157, 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_Mn(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68251300
_cell_length_b   5.69120971
_cell_length_c   5.71390876
_cell_angle_alpha   91.12209479
_cell_angle_beta   119.72168614
_cell_angle_gamma   117.60242095
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(CoO2)4
_chemical_formula_sum   'Mn1 Co4 O8'
_cell_volume   134.54642182
_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  0.50000000  0.00000000  0.50000000  1.0
  Co  Co1  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co4  1  0.00000000  0.00000000  0.50000000  1.0
  O  O5  1  0.54397500  0.80222600  0.26654400  1.0
  O  O6  1  0.03666500  0.78985200  0.27306900  1.0
  O  O7  1  0.52613400  0.79058200  0.76245700  1.0
  O  O8  1  0.04538700  0.79357600  0.76261300  1.0
  O  O9  1  0.95461300  0.20642400  0.23738700  1.0
  O  O10  1  0.47386600  0.20941800  0.23754300  1.0
  O  O11  1  0.96333500  0.21014800  0.72693100  1.0
  O  O12  1  0.45602500  0.19777400  0.73345600  1.0

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