Mn(CoO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759777 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Mn(CoO3)2

MP-ID

mp-759777

Elements

Sites

Density

4.3604

g/cm³

Volume

204.73

Å³

Cell a

4.9574

Cell b

4.9574

Cell c

9.6284

α Angle

90.00

β Angle

90.00

γ Angle

120.09

Space Group

Cmce

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
18.43	4.8142	100.0	(0,0,0,2)
36.29	2.4752	6.4	(1,1,-2,0)
37.36	2.4071	3.6	(0,0,0,4)
37.47	2.4004	26.8	(2,-1,-1,1)
37.52	2.3973	1.7	(1,1,-2,1)
40.95	2.2038	6.4	(2,-1,-1,2)
41.00	2.2013	14.2	(1,1,-2,2)
46.28	1.9618	26.9	(2,-1,-1,3)
46.32	1.9600	2.1	(1,1,-2,3)
53.03	1.7268	1.0	(2,-1,-1,4)
53.07	1.7257	10.7	(1,1,-2,4)
57.42	1.6047	1.1	(0,0,0,6)
60.92	1.5207	14.4	(2,-1,-1,5)
65.16	1.4318	4.0	(3,-3,0,0)
66.07	1.4142	13.5	(3,0,-3,1)
68.35	1.3724	4.3	(3,-3,0,2)
69.85	1.3465	4.3	(1,1,-2,6)
72.35	1.3060	4.2	(3,0,-3,3)
76.93	1.2394	1.4	(4,-2,-2,0)
79.66	1.2036	1.2	(0,0,0,8)
79.73	1.2027	4.7	(2,-1,-1,7)
79.93	1.2002	3.5	(4,-2,-2,2)
80.06	1.1986	1.8	(2,2,-4,2)
84.38	1.1479	1.2	(3,0,-3,5)

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Energy Properties

Formation Energy/atom

-1.29441

eV/atom

Energy/atom

-7.19625

eV/atom

Energy above Hull

0.0281

eV/atom

Uncorrected Energy

-6.1889

eV/atom

Volume/atom

11.37

Å³

c/a Ratio

1.9422

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048840

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

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

8.5473

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.808%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7924

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.494

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.613

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabubay aaaeafan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759777

Reference Citation

The crystal structure and related material properties of Mn(CoO3)2 were obtained from the Materials Project database (MP-ID: mp-759777, 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(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95741565
_cell_length_b   4.95741565
_cell_length_c   9.62844100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.09317879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(CoO3)2
_chemical_formula_sum   'Mn2 Co4 O12'
_cell_volume   204.73341598
_cell_formula_units_Z   2
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  0.50000000  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co2  1  0.83331300  0.16668700  0.50000000  1.0
  Co  Co3  1  0.33331300  0.66668700  0.00000000  1.0
  Co  Co4  1  0.66668700  0.33331300  0.00000000  1.0
  Co  Co5  1  0.16668700  0.83331300  0.50000000  1.0
  O  O6  1  0.66113400  0.66113400  0.09882700  1.0
  O  O7  1  0.83886600  0.83886600  0.59882700  1.0
  O  O8  1  0.16113400  0.16113400  0.40117300  1.0
  O  O9  1  0.49997300  0.83846900  0.40120400  1.0
  O  O10  1  0.33886600  0.33886600  0.90117300  1.0
  O  O11  1  0.66153100  0.00002700  0.90120400  1.0
  O  O12  1  0.99997300  0.33846900  0.09879600  1.0
  O  O13  1  0.16153100  0.50002700  0.59879600  1.0
  O  O14  1  0.50002700  0.16153100  0.59879600  1.0
  O  O15  1  0.83846900  0.49997300  0.40120400  1.0
  O  O16  1  0.00002700  0.66153100  0.90120400  1.0
  O  O17  1  0.33846900  0.99997300  0.09879600  1.0

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