Mn4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849338 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Mn4O7F

MP-ID

mp-849338

Elements

Sites

Density

4.7971

g/cm³

Volume

242.83

Å³

Cell a

5.4851

Cell b

4.9612

Cell c

10.1970

α Angle

61.06

β Angle

90.00

γ Angle

90.00

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
25.74	3.4612	100.0	(1,0,2)
31.48	2.8417	81.6	(1,1,-1)
31.55	2.8356	87.5	(1,1,3)
32.65	2.7425	2.4	(2,0,0)
36.21	2.4806	20.5	(0,2,2)
37.47	2.4002	37.9	(2,1,1)
40.43	2.2309	6.0	(0,0,4)
41.60	2.1708	7.8	(0,2,0)
41.71	2.1653	7.3	(0,2,4)
42.75	2.1150	16.3	(2,1,-1)
42.81	2.1125	13.1	(2,1,3)
44.91	2.0184	15.9	(1,2,0)
45.01	2.0141	15.4	(1,2,4)
49.55	1.8397	3.8	(2,2,2)
52.91	1.7306	3.7	(2,0,4)
54.22	1.6918	23.8	(3,0,2)
55.30	1.6612	19.6	(0,2,-2)
55.48	1.6563	20.6	(0,2,6)
56.26	1.6352	33.1	(2,1,-3)
56.34	1.6329	32.5	(2,1,5)
57.54	1.6018	2.1	(3,1,-1)
57.58	1.6007	2.1	(3,1,3)
62.15	1.4935	11.2	(1,3,1)
62.28	1.4908	11.5	(1,3,5)

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Energy Properties

Formation Energy/atom

-1.88625

eV/atom

Energy/atom

-7.98611

eV/atom

Energy above Hull

0.0793

eV/atom

Uncorrected Energy

-6.9909

eV/atom

Volume/atom

10.12

Å³

c/a Ratio

1.8591

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.107070

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

0.520

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaabznkf aaadxdbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849338

Reference Citation

The crystal structure and related material properties of Mn4O7F were obtained from the Materials Project database (MP-ID: mp-849338, 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_Mn4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48504800
_cell_length_b   4.96120100
_cell_length_c   10.19702368
_cell_angle_alpha   61.05649440
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4O7F
_chemical_formula_sum   'Mn8 O14 F2'
_cell_volume   242.82703225
_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  0.83420700  0.24908400  0.00520300  1.0
  Mn  Mn1  1  0.14381600  0.72779000  0.00461800  1.0
  Mn  Mn2  1  0.63209300  0.51812600  0.24188600  1.0
  Mn  Mn3  1  0.34906500  0.99840200  0.25454100  1.0
  Mn  Mn4  1  0.16579300  0.24908400  0.50520300  1.0
  Mn  Mn5  1  0.85618400  0.72779000  0.50461800  1.0
  Mn  Mn6  1  0.65093500  0.99840200  0.75454100  1.0
  Mn  Mn7  1  0.36790700  0.51812600  0.74188600  1.0
  O  O8  1  0.88043600  0.80774800  0.11421900  1.0
  O  O9  1  0.10751300  0.29486400  0.11861600  1.0
  O  O10  1  0.60124600  0.29065200  0.13534900  1.0
  O  O11  1  0.38117500  0.79274100  0.13199400  1.0
  O  O12  1  0.61304000  0.71316800  0.36578100  1.0
  O  O13  1  0.38780600  0.21927400  0.36464100  1.0
  O  O14  1  0.11223300  0.68764700  0.38559200  1.0
  O  O15  1  0.89248700  0.29486400  0.61861600  1.0
  O  O16  1  0.11956400  0.80774800  0.61421900  1.0
  O  O17  1  0.61882500  0.79274100  0.63199400  1.0
  O  O18  1  0.39875400  0.29065200  0.63534900  1.0
  O  O19  1  0.61219400  0.21927400  0.86464100  1.0
  O  O20  1  0.38696000  0.71316800  0.86578100  1.0
  O  O21  1  0.88776700  0.68764700  0.88559200  1.0
  F  F22  1  0.87869100  0.20050100  0.37755900  1.0
  F  F23  1  0.12130900  0.20050100  0.87755900  1.0

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