Mn4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850207 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Mn4O7F

MP-ID

mp-850207

Elements

Sites

Density

4.7403

g/cm³

Volume

245.74

Å³

Cell a

6.6980

Cell b

5.5085

Cell c

6.6980

α Angle

89.90

β Angle

96.08

γ Angle

90.10

Space Group

Point Group

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
25.64	3.4748	100.0	(1,1,1)
31.37	2.8518	89.7	(2,-1,0)
31.41	2.8479	80.2	(2,1,0)
32.51	2.7542	2.2	(0,2,0)
36.06	2.4904	20.6	(2,0,-2)
37.27	2.4127	19.0	(1,-2,-1)
37.35	2.4079	19.1	(1,2,-1)
40.28	2.2391	6.0	(2,0,2)
41.49	2.1765	14.6	(3,0,-1)
42.56	2.1240	14.5	(2,-2,0)
42.63	2.1208	14.7	(2,2,0)
44.74	2.0256	13.5	(3,-1,-1)
44.81	2.0228	18.3	(3,1,-1)
49.27	1.8494	2.9	(2,-2,-2)
49.39	1.8451	1.3	(2,2,-2)
52.68	1.7374	3.9	(2,2,2)
53.97	1.6989	23.4	(1,3,1)
55.16	1.6651	41.1	(4,0,0)
56.03	1.6412	31.8	(3,-2,1)
56.09	1.6397	33.7	(3,2,1)
57.26	1.6090	1.8	(2,-3,0)
57.34	1.6069	2.5	(2,3,0)
61.90	1.4989	12.9	(4,-1,-2)
61.98	1.4972	10.4	(4,1,-2)

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Energy Properties

Formation Energy/atom

-1.88266

eV/atom

Energy/atom

-7.98252

eV/atom

Energy above Hull

0.0829

eV/atom

Uncorrected Energy

-6.9873

eV/atom

Volume/atom

10.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.105810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9342

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaabzbbg aaaefzlq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850207

Reference Citation

The crystal structure and related material properties of Mn4O7F were obtained from the Materials Project database (MP-ID: mp-850207, 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_Mn4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69800796
_cell_length_b   5.50849174
_cell_length_c   6.69800796
_cell_angle_alpha   89.89942523
_cell_angle_beta   96.08322152
_cell_angle_gamma   90.10057477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4O7F
_chemical_formula_sum   'Mn8 O14 F2'
_cell_volume   245.73691206
_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  0.37286500  0.35223900  0.11688100  1.0
  Mn  Mn1  1  0.11654000  0.66985700  0.37607300  1.0
  Mn  Mn2  1  0.13311900  0.85223900  0.87713500  1.0
  Mn  Mn3  1  0.87392700  0.16985700  0.13346000  1.0
  Mn  Mn4  1  0.38255600  0.13051900  0.63233200  1.0
  Mn  Mn5  1  0.62382200  0.85552800  0.37127800  1.0
  Mn  Mn6  1  0.61766800  0.63051900  0.86744400  1.0
  Mn  Mn7  1  0.87872200  0.35552800  0.62617800  1.0
  O  O8  1  0.15316400  0.11450200  0.07735000  1.0
  O  O9  1  0.17265000  0.61450200  0.09683600  1.0
  O  O10  1  0.57520000  0.60759100  0.15077900  1.0
  O  O11  1  0.08012800  0.61488700  0.65727700  1.0
  O  O12  1  0.34647600  0.88914800  0.42551100  1.0
  O  O13  1  0.09922100  0.10759100  0.67480000  1.0
  O  O14  1  0.59272300  0.11488700  0.16987200  1.0
  O  O15  1  0.41006000  0.88531600  0.83240400  1.0
  O  O16  1  0.65888500  0.10650500  0.57913800  1.0
  O  O17  1  0.89827500  0.89556600  0.32025300  1.0
  O  O18  1  0.41759600  0.38531600  0.83994000  1.0
  O  O19  1  0.67086200  0.60650500  0.59111500  1.0
  O  O20  1  0.92974700  0.39556600  0.35172500  1.0
  O  O21  1  0.82448900  0.38914800  0.90352400  1.0
  F  F22  1  0.33343300  0.37834200  0.41212900  1.0
  F  F23  1  0.83787100  0.87834200  0.91656700  1.0

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