Mn4CrO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754200 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mn4CrO8

MP-ID

mp-754200

Elements

Sites

Density

4.2247

g/cm³

Volume

157.12

Å³

Cell a

5.9979

Cell b

5.9979

Cell c

6.1661

α Angle

61.12

β Angle

61.12

γ Angle

58.21

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
17.26	5.1383	100.0	(0,0,1)
17.97	4.9362	11.2	(1,1,1)
18.29	4.8518	13.9	(1,0,0)
20.34	4.3670	3.9	(1,1,0)
20.97	4.2364	9.4	(1,0,1)
28.93	3.0862	3.6	(1,0,-1)
28.99	3.0803	1.4	(1,1,2)
29.81	2.9972	4.1	(2,1,1)
30.64	2.9175	1.5	(1,-1,0)
34.11	2.6287	2.6	(1,0,2)
34.43	2.6051	1.1	(2,1,0)
34.63	2.5900	8.8	(2,2,1)
34.87	2.5731	2.5	(2,1,2)
34.92	2.5691	10.7	(0,0,2)
35.38	2.5370	2.6	(1,-1,1)
35.75	2.5116	15.4	(2,0,1)
36.40	2.4681	7.6	(2,2,2)
37.06	2.4259	13.9	(2,0,0)
41.35	2.1835	33.0	(2,2,0)
42.69	2.1182	61.3	(2,0,2)
45.82	1.9803	1.7	(2,2,3)
46.02	1.9723	3.4	(2,0,-1)
46.21	1.9644	1.3	(2,1,-1)
46.90	1.9371	1.0	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.98499

eV/atom

Energy/atom

-8.59151

eV/atom

Energy above Hull

0.0526

eV/atom

Uncorrected Energy

-7.5017

eV/atom

Volume/atom

12.09

Å³

c/a Ratio

1.0281

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.114560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.084%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9092

smaller = more stable mixing

VEC

5.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

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 · 0.615

Related Tasks

Related computation task IDs (4)

aaadqdsh aaadtybe aaadxiss aaaeplzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754200

Reference Citation

The crystal structure and related material properties of Mn4CrO8 were obtained from the Materials Project database (MP-ID: mp-754200, 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_Mn4CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99791011
_cell_length_b   5.99791011
_cell_length_c   6.16614249
_cell_angle_alpha   61.11779486
_cell_angle_beta   61.11779486
_cell_angle_gamma   58.21049787
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4CrO8
_chemical_formula_sum   'Mn4 Cr1 O8'
_cell_volume   157.11949707
_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  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn2  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr4  1  0.50000000  0.50000000  0.00000000  1.0
  O  O5  1  0.73241100  0.73241100  0.80919500  1.0
  O  O6  1  0.72184900  0.22324400  0.80509400  1.0
  O  O7  1  0.22324400  0.72184900  0.80509400  1.0
  O  O8  1  0.25683800  0.25683800  0.78599800  1.0
  O  O9  1  0.74316200  0.74316200  0.21400200  1.0
  O  O10  1  0.77675600  0.27815100  0.19490600  1.0
  O  O11  1  0.27815100  0.77675600  0.19490600  1.0
  O  O12  1  0.26758900  0.26758900  0.19080500  1.0

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