Mn2CrO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-775006 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mn2CrO6

MP-ID

mp-775006

Elements

Sites

Density

4.0924

g/cm³

Volume

104.63

Å³

Cell a

6.5048

Cell b

6.5048

Cell c

5.7985

α Angle

78.28

β Angle

78.28

γ Angle

25.85

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
18.88	4.7013	100.0	(1,1,1)
35.79	2.5091	11.9	(2,2,-1)
36.11	2.4876	23.1	(1,0,-1)
37.53	2.3967	2.0	(1,1,-2)
37.81	2.3796	4.0	(2,1,0)
38.29	2.3507	2.8	(2,2,2)
43.80	2.0669	16.9	(3,3,0)
44.10	2.0537	33.1	(1,0,2)
48.14	1.8904	3.0	(0,0,3)
48.34	1.8828	5.9	(3,2,1)
58.35	1.5815	4.9	(4,4,1)
58.61	1.5751	9.8	(2,1,3)
58.94	1.5671	1.0	(3,3,3)
63.38	1.4676	9.7	(3,2,-2)
63.99	1.4551	4.7	(1,-1,0)
64.27	1.4493	3.8	(1,1,4)
64.42	1.4463	7.5	(4,3,2)
66.76	1.4013	4.7	(4,3,-1)
66.79	1.4006	4.7	(2,1,-3)
67.37	1.3900	4.6	(2,0,1)
74.79	1.2694	1.1	(3,3,-3)
75.54	1.2587	2.2	(3,1,-1)
77.52	1.2313	1.2	(3,2,4)
80.08	1.1983	2.1	(2,2,-4)

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Energy Properties

Formation Energy/atom

-1.81302

eV/atom

Energy/atom

-8.22022

eV/atom

Energy above Hull

0.0846

eV/atom

Uncorrected Energy

-7.1695

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

0.8914

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076480

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8742

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadodkm aaadvsnf aaadxmwz aaaeqdwo aaafbeoj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775006

Reference Citation

The crystal structure and related material properties of Mn2CrO6 were obtained from the Materials Project database (MP-ID: mp-775006, 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_Mn2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50481725
_cell_length_b   6.50481725
_cell_length_c   5.79852736
_cell_angle_alpha   78.27559130
_cell_angle_beta   78.27559130
_cell_angle_gamma   25.85166836
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CrO6
_chemical_formula_sum   'Mn2 Cr1 O6'
_cell_volume   104.63260112
_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  0.66744800  0.66744800  0.16615900  1.0
  Mn  Mn1  1  0.33255200  0.33255200  0.83384100  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.50000000  1.0
  O  O3  1  0.15780100  0.15780100  0.38918600  1.0
  O  O4  1  0.82303200  0.82303200  0.05896400  1.0
  O  O5  1  0.84219900  0.84219900  0.61081400  1.0
  O  O6  1  0.48904500  0.48904500  0.72511000  1.0
  O  O7  1  0.51095500  0.51095500  0.27489000  1.0
  O  O8  1  0.17696800  0.17696800  0.94103600  1.0

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