Mn2Cr3O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760285 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Mn2Cr3O12

MP-ID

mp-760285

Elements

Sites

Density

3.0709

g/cm³

Volume

990.31

Å³

Cell a

9.0856

Cell b

8.7531

Cell c

14.9499

α Angle

56.40

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

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
12.59	7.0310	1.2	(0,1,2)
14.22	6.2263	20.1	(0,0,2)
15.58	5.6864	23.1	(1,1,0)
15.94	5.5605	23.6	(1,1,2)
17.27	5.1360	1.6	(1,0,2)
19.54	4.5428	26.3	(2,0,0)
19.77	4.4918	49.4	(1,1,-1)
20.31	4.3733	12.2	(0,2,2)
20.33	4.3686	41.0	(1,1,3)
20.81	4.2677	41.2	(2,0,1)
22.56	3.9405	100.0	(1,2,2)
23.07	3.8556	29.8	(2,1,0)
23.31	3.8156	27.4	(2,1,2)
23.36	3.8073	67.8	(0,1,-2)
23.44	3.7951	28.1	(1,2,1)
23.92	3.7199	30.2	(1,2,3)
24.08	3.6952	63.8	(0,1,4)
24.25	3.6698	15.2	(2,0,2)
24.42	3.6455	3.6	(0,2,0)
25.34	3.5155	2.9	(0,2,4)
25.36	3.5115	45.2	(1,1,-2)
26.03	3.4229	22.6	(1,1,4)
26.12	3.4118	40.1	(2,1,-1)
26.55	3.3569	41.3	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.70937

eV/atom

Energy/atom

-7.98341

eV/atom

Energy above Hull

0.0332

eV/atom

Uncorrected Energy

-6.9495

eV/atom

Volume/atom

14.56

Å³

c/a Ratio

1.6455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6823

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8316

smaller = more stable mixing

VEC

4.706

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.635

Family

O-rich Multi-Component

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (2)

aaadmcuo aaaebaoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760285

Reference Citation

The crystal structure and related material properties of Mn2Cr3O12 were obtained from the Materials Project database (MP-ID: mp-760285, 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

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Raw CIF Data

# generated using pymatgen
data_Mn2Cr3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08557400
_cell_length_b   8.75306100
_cell_length_c   14.94985733
_cell_angle_alpha   56.40367962
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Cr3O12
_chemical_formula_sum   'Mn8 Cr12 O48'
_cell_volume   990.31154007
_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  0.97043200  0.36798900  0.88470600  1.0
  Mn  Mn1  1  0.47043200  0.63201100  0.61529400  1.0
  Mn  Mn2  1  0.03218700  0.87017700  0.38234600  1.0
  Mn  Mn3  1  0.53218700  0.12982300  0.11765400  1.0
  Mn  Mn4  1  0.46781300  0.87017700  0.88234600  1.0
  Mn  Mn5  1  0.96781300  0.12982300  0.61765400  1.0
  Mn  Mn6  1  0.52956800  0.36798900  0.38470600  1.0
  Mn  Mn7  1  0.02956800  0.63201100  0.11529400  1.0
  Cr  Cr8  1  0.75010200  0.55262300  0.49002800  1.0
  Cr  Cr9  1  0.62416100  0.25794300  0.85498300  1.0
  Cr  Cr10  1  0.88624700  0.96760300  0.14661200  1.0
  Cr  Cr11  1  0.12416100  0.74205700  0.64501700  1.0
  Cr  Cr12  1  0.38624700  0.03239700  0.35338800  1.0
  Cr  Cr13  1  0.25010200  0.44737700  0.00997200  1.0
  Cr  Cr14  1  0.74989800  0.55262300  0.99002800  1.0
  Cr  Cr15  1  0.61375300  0.96760300  0.64661200  1.0
  Cr  Cr16  1  0.87583900  0.25794300  0.35498300  1.0
  Cr  Cr17  1  0.11375300  0.03239700  0.85338800  1.0
  Cr  Cr18  1  0.37583900  0.74205700  0.14501700  1.0
  Cr  Cr19  1  0.24989800  0.44737700  0.50997200  1.0
  O  O20  1  0.12883000  0.61174700  0.44806100  1.0
  O  O21  1  0.10629300  0.17012000  0.89775900  1.0
  O  O22  1  0.33391900  0.46044200  0.60563800  1.0
  O  O23  1  0.42447900  0.87530700  0.18491900  1.0
  O  O24  1  0.63124100  0.52583500  0.58379000  1.0
  O  O25  1  0.81021200  0.28268600  0.84149600  1.0
  O  O26  1  0.57789000  0.15221000  0.98506700  1.0
  O  O27  1  0.00063400  0.88056800  0.25234200  1.0
  O  O28  1  0.71467200  0.98226400  0.18166800  1.0
  O  O29  1  0.83553100  0.75452600  0.43439900  1.0
  O  O30  1  0.53857800  0.45592500  0.78129800  1.0
  O  O31  1  0.03857800  0.54407500  0.71870200  1.0
  O  O32  1  0.93875600  0.17619400  0.05211400  1.0
  O  O33  1  0.43875600  0.82380600  0.44788600  1.0
  O  O34  1  0.33553100  0.24547400  0.06560100  1.0
  O  O35  1  0.21467200  0.01773600  0.31833200  1.0
  O  O36  1  0.07789000  0.84779000  0.51493300  1.0
  O  O37  1  0.50063400  0.11943200  0.24765800  1.0
  O  O38  1  0.31021200  0.71731400  0.65850400  1.0
  O  O39  1  0.13124100  0.47416500  0.91621000  1.0
  O  O40  1  0.83391900  0.53955800  0.89436200  1.0
  O  O41  1  0.60629300  0.82988000  0.60224100  1.0
  O  O42  1  0.92447900  0.12469300  0.31508100  1.0
  O  O43  1  0.62883000  0.38825300  0.05193900  1.0
  O  O44  1  0.37117000  0.61174700  0.94806100  1.0
  O  O45  1  0.07552100  0.87530700  0.68491900  1.0
  O  O46  1  0.39370700  0.17012000  0.39775900  1.0
  O  O47  1  0.16608100  0.46044200  0.10563800  1.0
  O  O48  1  0.86875900  0.52583500  0.08379000  1.0
  O  O49  1  0.68978800  0.28268600  0.34149600  1.0
  O  O50  1  0.49936600  0.88056800  0.75234200  1.0
  O  O51  1  0.92211000  0.15221000  0.48506700  1.0
  O  O52  1  0.78532800  0.98226400  0.68166800  1.0
  O  O53  1  0.66446900  0.75452600  0.93439900  1.0
  O  O54  1  0.56124400  0.17619400  0.55211400  1.0
  O  O55  1  0.06124400  0.82380600  0.94788600  1.0
  O  O56  1  0.96142200  0.45592500  0.28129800  1.0
  O  O57  1  0.46142200  0.54407500  0.21870200  1.0
  O  O58  1  0.16446900  0.24547400  0.56560100  1.0
  O  O59  1  0.28532800  0.01773600  0.81833200  1.0
  O  O60  1  0.99936600  0.11943200  0.74765800  1.0
  O  O61  1  0.42211000  0.84779000  0.01493300  1.0
  O  O62  1  0.18978800  0.71731400  0.15850400  1.0
  O  O63  1  0.36875900  0.47416500  0.41621000  1.0
  O  O64  1  0.57552100  0.12469300  0.81508100  1.0
  O  O65  1  0.66608100  0.53955800  0.39436200  1.0
  O  O66  1  0.89370700  0.82988000  0.10224100  1.0
  O  O67  1  0.87117000  0.38825300  0.55193900  1.0

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