Mn3CoO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756482 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Mn3CoO8

MP-ID

mp-756482

Elements

Sites

Density

4.2872

g/cm³

Volume

136.24

Å³

Cell a

5.7225

Cell b

5.7225

Cell c

5.7225

α Angle

61.25

β Angle

61.25

γ Angle

61.25

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
18.70	4.7452	100.0	(1,0,0)
19.18	4.6277	24.5	(1,1,1)
36.16	2.4839	6.3	(1,-1,1)
36.16	2.4839	3.1	(1,1,-1)
36.43	2.4666	22.8	(2,1,0)
36.95	2.4330	7.2	(2,1,2)
36.95	2.4330	3.6	(2,2,1)
37.92	2.3726	9.2	(2,0,0)
38.92	2.3138	2.8	(2,2,2)
44.37	2.0417	40.4	(2,0,2)
44.37	2.0417	20.2	(2,2,0)
48.13	1.8907	2.1	(2,-1,0)
48.13	1.8907	4.3	(2,0,-1)
48.75	1.8679	2.7	(3,1,1)
49.37	1.8460	3.0	(3,2,2)
58.34	1.5817	6.1	(2,2,-1)
58.70	1.5728	3.2	(3,0,2)
58.70	1.5728	6.5	(3,2,0)
59.25	1.5596	3.4	(3,3,1)
63.86	1.4576	5.4	(2,-2,0)
63.86	1.4576	10.7	(2,0,-2)
65.24	1.4301	5.1	(2,2,4)
65.24	1.4301	10.2	(4,2,2)
67.18	1.3934	4.6	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.54526

eV/atom

Energy/atom

-7.72886

eV/atom

Energy above Hull

0.0897

eV/atom

Uncorrected Energy

-6.7174

eV/atom

Volume/atom

11.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9579

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.058410

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

9.2664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.157%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8560

smaller = more stable mixing

VEC

5.167

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

0.580

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (4)

aaadbtzc aaadqeob aaaduowh aaaeplax

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756482

Reference Citation

The crystal structure and related material properties of Mn3CoO8 were obtained from the Materials Project database (MP-ID: mp-756482, 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_Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72246273
_cell_length_b   5.72246273
_cell_length_c   5.72246293
_cell_angle_alpha   61.25249657
_cell_angle_beta   61.25249657
_cell_angle_gamma   61.25250311
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3CoO8
_chemical_formula_sum   'Mn3 Co1 O8'
_cell_volume   136.23736485
_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
  Mn  Mn1  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn2  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.26323600  0.26323600  0.26323600  1.0
  O  O5  1  0.70521800  0.26743200  0.26743200  1.0
  O  O6  1  0.26743200  0.26743200  0.70521800  1.0
  O  O7  1  0.26743200  0.70521800  0.26743200  1.0
  O  O8  1  0.73256800  0.29478200  0.73256800  1.0
  O  O9  1  0.73256800  0.73256800  0.29478200  1.0
  O  O10  1  0.29478200  0.73256800  0.73256800  1.0
  O  O11  1  0.73676400  0.73676400  0.73676400  1.0

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