MnCoO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761556 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

MnCoO4

MP-ID

mp-761556

Elements

Sites

Density

5.3407

g/cm³

Volume

55.30

Å³

Cell a

4.3546

Cell b

4.3546

Cell c

2.9166

α Angle

90.00

β Angle

90.00

γ Angle

90.51

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
20.40	4.3544	1.5	(1,0,0)
28.87	3.0928	88.3	(1,-1,0)
29.13	3.0654	82.5	(1,1,0)
37.10	2.4232	100.0	(1,0,1)
41.48	2.1772	18.5	(2,0,0)
42.61	2.1219	13.4	(1,-1,1)
42.80	2.1130	9.1	(1,1,1)
46.47	1.9543	2.6	(2,-1,0)
46.82	1.9405	4.8	(2,1,0)
56.70	1.6235	52.5	(2,-1,1)
57.00	1.6156	48.2	(2,1,1)
59.80	1.5464	13.2	(2,-2,0)
60.39	1.5327	14.0	(2,2,0)
63.83	1.4583	14.5	(0,0,2)
67.89	1.3807	7.7	(3,-1,0)
68.30	1.3733	8.9	(3,1,0)
71.53	1.3190	10.5	(1,-1,2)
71.66	1.3169	10.1	(1,1,2)
72.78	1.2995	33.5	(3,0,1)
76.70	1.2425	1.2	(3,1,1)
79.03	1.2116	6.2	(2,0,2)
82.80	1.1658	1.1	(2,1,2)
87.02	1.1198	5.9	(3,-2,1)
87.79	1.1119	5.4	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.37177

eV/atom

Energy/atom

-7.38632

eV/atom

Energy above Hull

0.0757

eV/atom

Uncorrected Energy

-6.3773

eV/atom

Volume/atom

9.22

Å³

c/a Ratio

0.6698

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0925

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074000

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

7.5870

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.949%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8187

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadmfhp aaadtlby aaadydym aaaetcdn aaafxbbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761556

Reference Citation

The crystal structure and related material properties of MnCoO4 were obtained from the Materials Project database (MP-ID: mp-761556, 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_MnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35457418
_cell_length_b   4.35457418
_cell_length_c   2.91659300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.50946101
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCoO4
_chemical_formula_sum   'Mn1 Co1 O4'
_cell_volume   55.30317262
_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  0.50000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.00000000  1.0
  O  O2  1  0.69042100  0.30957900  0.50000000  1.0
  O  O3  1  0.20036700  0.20036700  0.00000000  1.0
  O  O4  1  0.79963300  0.79963300  0.00000000  1.0
  O  O5  1  0.30957900  0.69042100  0.50000000  1.0

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