Mn(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-773238 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mn(CoO2)4

MP-ID

mp-773238

Elements

Sites

Density

4.9832

g/cm³

Volume

139.51

Å³

Cell a

5.7560

Cell b

5.7560

Cell c

5.9789

α Angle

59.75

β Angle

59.75

γ Angle

59.96

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.24	4.8641	100.0	(0,0,1)
18.63	4.7619	13.0	(1,1,1)
18.91	4.6926	17.9	(1,0,0)
21.44	4.1449	12.7	(1,0,1)
21.91	4.0562	4.2	(1,1,0)
29.90	2.9887	1.5	(1,1,2)
30.60	2.9216	4.7	(1,0,-1)
31.09	2.8770	5.3	(2,1,1)
31.09	2.8763	1.8	(1,-1,0)
35.40	2.5357	2.1	(1,0,2)
35.83	2.5063	1.9	(2,1,2)
36.15	2.4846	1.6	(1,1,-1)
36.28	2.4758	2.9	(1,-1,1)
36.49	2.4621	18.8	(2,0,1)
36.72	2.4472	2.1	(2,1,0)
36.78	2.4434	11.3	(2,2,1)
36.96	2.4320	12.3	(0,0,2)
37.78	2.3810	10.4	(2,2,2)
38.36	2.3463	19.2	(2,0,0)
43.68	2.0725	72.3	(2,0,2)
44.68	2.0281	34.6	(2,2,0)
47.21	1.9251	2.4	(2,2,3)
48.34	1.8827	1.5	(2,1,3)
48.41	1.8802	5.5	(2,0,-1)

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Energy Properties

Formation Energy/atom

-1.29374

eV/atom

Energy/atom

-7.23831

eV/atom

Energy above Hull

0.0730

eV/atom

Uncorrected Energy

-6.1832

eV/atom

Volume/atom

10.73

Å³

c/a Ratio

1.0387

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9503

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.078490

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

0.562

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (3)

aaabzhln aaadvdal aaadxhgy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773238

Reference Citation

The crystal structure and related material properties of Mn(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-773238, 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   5.75604322
_cell_length_b   5.75604322
_cell_length_c   5.97888574
_cell_angle_alpha   59.75485228
_cell_angle_beta   59.75485228
_cell_angle_gamma   59.96139317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(CoO2)4
_chemical_formula_sum   'Mn1 Co4 O8'
_cell_volume   139.51092116
_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  0.50000000  0.00000000  1.0
  Co  Co1  1  0.50000000  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  0.50000000  0.00000000  1.0
  O  O5  1  0.26249800  0.26249800  0.19605300  1.0
  O  O6  1  0.74653200  0.28219200  0.21474300  1.0
  O  O7  1  0.28219200  0.74653200  0.21474300  1.0
  O  O8  1  0.74852000  0.74852000  0.21100800  1.0
  O  O9  1  0.25148000  0.25148000  0.78899200  1.0
  O  O10  1  0.71780800  0.25346800  0.78525700  1.0
  O  O11  1  0.25346800  0.71780800  0.78525700  1.0
  O  O12  1  0.73750200  0.73750200  0.80394700  1.0

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