MnCrO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754276 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

MnCrO4

MP-ID

mp-754276

Elements

Sites

Density

3.5067

g/cm³

Volume

161.89

Å³

Cell a

5.1354

Cell b

5.1355

Cell c

6.6888

α Angle

90.00

β Angle

90.00

γ Angle

66.59

Space Group

Cmcm

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
18.83	4.7129	18.3	(0,1,0)
18.83	4.7128	18.3	(1,0,0)
20.69	4.2924	41.7	(1,1,0)
23.09	3.8526	54.7	(0,1,-1)
23.09	3.8526	54.7	(1,0,-1)
23.09	3.8526	54.7	(0,1,1)
23.09	3.8526	54.7	(1,0,1)
24.64	3.6126	69.6	(1,1,-1)
24.64	3.6125	69.6	(1,1,1)
31.74	2.8192	100.0	(1,-1,0)
32.84	2.7275	61.2	(0,1,-2)
32.84	2.7274	61.2	(1,0,-2)
32.84	2.7274	61.2	(1,0,2)
32.84	2.7274	61.2	(0,1,2)
35.17	2.5518	63.8	(1,2,0)
35.17	2.5518	63.8	(2,1,0)
38.19	2.3564	1.8	(0,2,0)
38.19	2.3564	1.8	(2,0,0)
40.59	2.2226	6.1	(0,2,-1)
40.59	2.2225	6.1	(2,0,-1)
40.59	2.2225	6.1	(0,2,1)
40.59	2.2225	6.1	(2,0,1)
41.91	2.1555	13.2	(1,-1,2)
41.91	2.1555	13.2	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-1.86792

eV/atom

Energy/atom

-8.30240

eV/atom

Energy above Hull

0.0672

eV/atom

Uncorrected Energy

-7.2332

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

1.3025

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061770

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8656

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.581

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadncky aaaetwqy aaaeznze aaaezonp aaafiyda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754276

Reference Citation

The crystal structure and related material properties of MnCrO4 were obtained from the Materials Project database (MP-ID: mp-754276, 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_MnCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13543736
_cell_length_b   5.13547911
_cell_length_c   6.68876600
_cell_angle_alpha   90.00152573
_cell_angle_beta   90.00115913
_cell_angle_gamma   66.59330572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCrO4
_chemical_formula_sum   'Mn2 Cr2 O8'
_cell_volume   161.88590099
_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  0.00000000  0.99999700  0.50000300  1.0
  Mn  Mn1  1  0.99999700  0.00000000  0.00000100  1.0
  Cr  Cr2  1  0.64365300  0.64364200  0.24998800  1.0
  Cr  Cr3  1  0.35626800  0.35627700  0.75000600  1.0
  O  O4  1  0.75564300  0.75564500  0.44951500  1.0
  O  O5  1  0.24437300  0.24437400  0.55045500  1.0
  O  O6  1  0.75565600  0.75565600  0.05046300  1.0
  O  O7  1  0.24437200  0.24436900  0.94955800  1.0
  O  O8  1  0.78276100  0.28104200  0.25000100  1.0
  O  O9  1  0.71894900  0.21728600  0.75000200  1.0
  O  O10  1  0.21728300  0.71895300  0.75000600  1.0
  O  O11  1  0.28104600  0.78276000  0.25000100  1.0

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