MnCo3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-773602 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

MnCo3O8

MP-ID

mp-773602

Elements

Sites

Density

4.4743

g/cm³

Volume

133.51

Å³

Cell a

5.7522

Cell b

5.7522

Cell c

5.7522

α Angle

59.65

β Angle

59.65

γ Angle

59.65

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.84	4.7090	100.0	(1,1,1)
36.83	2.4403	11.1	(1,1,-1)
36.83	2.4403	22.2	(1,-1,1)
38.22	2.3545	3.6	(2,2,2)
38.51	2.3379	7.4	(2,0,0)
44.68	2.0283	15.1	(2,2,0)
44.68	2.0283	30.2	(2,0,2)
48.89	1.8628	8.9	(3,1,1)
58.83	1.5697	1.1	(3,3,3)
59.03	1.5647	14.7	(3,3,1)
64.84	1.4380	3.5	(2,2,4)
64.84	1.4380	7.0	(4,2,2)
65.22	1.4304	8.5	(2,0,-2)
65.22	1.4304	4.3	(2,-2,0)
68.56	1.3687	9.0	(3,1,-1)
68.56	1.3687	4.5	(3,-1,1)
77.32	1.2340	1.1	(1,1,-3)
77.32	1.2340	2.2	(3,-1,-1)
77.83	1.2272	2.2	(4,4,2)
78.19	1.2225	2.1	(4,2,0)
78.19	1.2225	1.0	(4,0,2)
81.82	1.1773	1.3	(4,4,4)
82.52	1.1690	1.9	(0,0,4)
82.52	1.1690	3.8	(4,0,0)

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Energy Properties

Formation Energy/atom

-1.23428

eV/atom

Energy/atom

-7.07978

eV/atom

Energy above Hull

0.0257

eV/atom

Uncorrected Energy

-6.0733

eV/atom

Volume/atom

11.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014980

μB/Å³

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

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

9.9487

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.737%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7787

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.417

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadqepy aaadtxrs aaadwqmu aaaepmzg aaafaztz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773602

Reference Citation

The crystal structure and related material properties of MnCo3O8 were obtained from the Materials Project database (MP-ID: mp-773602, 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_MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75216663
_cell_length_b   5.75216663
_cell_length_c   5.75216686
_cell_angle_alpha   59.64939365
_cell_angle_beta   59.64939365
_cell_angle_gamma   59.64938621
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo3O8
_chemical_formula_sum   'Mn1 Co3 O8'
_cell_volume   133.50751852
_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
  Co  Co1  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co2  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.76335300  0.27285100  0.76335300  1.0
  O  O5  1  0.27285100  0.76335300  0.76335300  1.0
  O  O6  1  0.76335300  0.76335300  0.27285100  1.0
  O  O7  1  0.26726000  0.26726000  0.26726000  1.0
  O  O8  1  0.73274000  0.73274000  0.73274000  1.0
  O  O9  1  0.23664700  0.23664700  0.72714900  1.0
  O  O10  1  0.72714900  0.23664700  0.23664700  1.0
  O  O11  1  0.23664700  0.72714900  0.23664700  1.0

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