Mn2CrO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-765581 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mn2CrO4

MP-ID

mp-765581

Elements

Sites

Density

4.8879

g/cm³

Volume

306.93

Å³

Cell a

5.9378

Cell b

5.9642

Cell c

10.3646

α Angle

75.45

β Angle

74.33

γ Angle

61.36

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.97	4.9376	28.2	(0,0,2)
18.03	4.9206	25.7	(1,0,1)
18.16	4.8859	34.0	(0,1,1)
18.19	4.8771	31.9	(1,1,0)
29.39	3.0395	50.4	(1,1,-2)
29.42	3.0358	48.7	(1,-1,0)
29.55	3.0230	48.5	(1,0,3)
29.99	2.9794	49.1	(1,2,1)
29.99	2.9794	46.4	(0,1,3)
30.11	2.9680	49.5	(2,1,1)
30.64	2.9180	1.7	(1,-1,1)
30.99	2.8858	1.7	(1,-1,-1)
34.32	2.6129	100.0	(0,1,-3)
34.37	2.6092	92.6	(1,-1,2)
34.63	2.5899	67.5	(0,2,0)
34.64	2.5897	81.2	(1,2,-1)
34.88	2.5721	75.7	(1,0,-3)
34.98	2.5649	76.8	(2,0,0)
35.00	2.5636	90.2	(1,-1,-2)
35.06	2.5598	72.2	(2,1,-1)
35.43	2.5339	66.5	(1,1,4)
35.51	2.5281	70.5	(2,1,3)
35.72	2.5139	78.1	(1,2,3)
35.78	2.5093	83.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.17830

eV/atom

Energy/atom

-9.00243

eV/atom

Energy above Hull

0.0154

eV/atom

Uncorrected Energy

-11.9925

eV/atom

Volume/atom

10.96

Å³

c/a Ratio

1.7455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

48.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.156390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9178

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.552

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaagbltk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765581

Reference Citation

The crystal structure and related material properties of Mn2CrO4 were obtained from the Materials Project database (MP-ID: mp-765581, 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_Mn2CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93782624
_cell_length_b   5.96423125
_cell_length_c   10.36455819
_cell_angle_alpha   75.44831521
_cell_angle_beta   74.33033313
_cell_angle_gamma   61.35856563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CrO4
_chemical_formula_sum   'Mn8 Cr4 O16'
_cell_volume   306.93113429
_cell_formula_units_Z   4
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  0.56502780  0.56429950  0.81007359  1.0
  Mn  Mn1  1  0.23625884  0.26354687  0.75004465  1.0
  Mn  Mn2  1  0.92430106  0.94635628  0.68953765  1.0
  Mn  Mn3  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn4  1  0.07569894  0.05364372  0.31046235  1.0
  Mn  Mn5  1  0.43497220  0.43570050  0.18992641  1.0
  Mn  Mn6  1  0.76374116  0.73645313  0.24995535  1.0
  Mn  Mn7  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr8  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr9  1  -0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr10  1  -0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr11  1  -0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.57783262  0.15625561  0.61966785  1.0
  O  O13  1  0.11270478  0.17026855  0.62857515  1.0
  O  O14  1  0.85800594  0.37981062  0.39337989  1.0
  O  O15  1  0.36848073  0.35177027  0.39756394  1.0
  O  O16  1  0.63151927  0.64822973  0.60243606  1.0
  O  O17  1  0.14199406  0.62018938  0.60662011  1.0
  O  O18  1  0.88729522  0.82973145  0.37142485  1.0
  O  O19  1  0.42216738  0.84374439  0.38033215  1.0
  O  O20  1  0.64024554  0.10703932  0.10816898  1.0
  O  O21  1  0.13591362  0.14147459  0.10317564  1.0
  O  O22  1  0.90673427  0.34561383  0.88364902  1.0
  O  O23  1  0.09326573  0.65438617  0.11635098  1.0
  O  O24  1  0.34003748  0.37792597  0.87206367  1.0
  O  O25  1  0.65996252  0.62207403  0.12793633  1.0
  O  O26  1  0.35975446  0.89296068  0.89183102  1.0
  O  O27  1  0.86408638  0.85852541  0.89682436  1.0

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