Mn4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779466 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn4O7F

MP-ID

mp-779466

Elements

Sites

Density

4.7313

g/cm³

Volume

123.10

Å³

Cell a

4.4835

Cell b

5.5205

Cell c

4.9751

α Angle

89.96

β Angle

89.92

γ Angle

88.58

Space Group

Point Group

Crystal System

Triclinic

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
25.29	3.5223	100.0	(1,1,0)
25.92	3.4377	90.4	(1,-1,0)
31.09	2.8767	86.3	(1,1,1)
31.13	2.8728	69.4	(1,1,-1)
31.63	2.8290	77.9	(1,-1,1)
31.65	2.8273	81.8	(1,-1,-1)
32.45	2.7594	4.1	(0,2,0)
36.11	2.4876	37.7	(0,0,2)
37.25	2.4137	36.7	(0,2,1)
37.27	2.4125	36.6	(0,2,-1)
37.86	2.3763	1.0	(1,2,0)
40.24	2.2411	11.3	(2,0,0)
41.49	2.1763	13.3	(1,0,2)
41.54	2.1738	14.1	(1,0,-2)
42.12	2.1453	12.6	(1,2,1)
42.16	2.1432	16.7	(1,2,-1)
42.95	2.1059	12.8	(1,-2,1)
42.95	2.1056	14.8	(1,-2,-1)
44.56	2.0333	14.4	(1,1,2)
44.63	2.0305	19.5	(1,1,-2)
44.97	2.0159	15.3	(1,-1,2)
45.00	2.0147	11.3	(1,-1,-2)
49.31	1.8482	5.2	(0,2,2)
49.34	1.8471	2.0	(0,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.88468

eV/atom

Energy/atom

-7.98454

eV/atom

Energy above Hull

0.0808

eV/atom

Uncorrected Energy

-6.9893

eV/atom

Volume/atom

10.26

Å³

c/a Ratio

1.1097

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.105600

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

0.519

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (4)

aaadqdjz aaadvcer aaadyohk aaaepmvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779466

Reference Citation

The crystal structure and related material properties of Mn4O7F were obtained from the Materials Project database (MP-ID: mp-779466, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mn4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48349388
_cell_length_b   5.52049842
_cell_length_c   4.97511328
_cell_angle_alpha   89.96255933
_cell_angle_beta   89.92249782
_cell_angle_gamma   88.57627466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4O7F
_chemical_formula_sum   'Mn4 O7 F1'
_cell_volume   123.10147923
_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  0.00977600  0.85485000  0.73574200  1.0
  Mn  Mn1  1  0.00836000  0.16273700  0.25348700  1.0
  Mn  Mn2  1  0.50315300  0.35496700  0.75553100  1.0
  Mn  Mn3  1  0.49025300  0.63661900  0.25746600  1.0
  O  O4  1  0.23229200  0.11216700  0.92009500  1.0
  O  O5  1  0.23199100  0.88588100  0.41691700  1.0
  O  O6  1  0.27364600  0.39074100  0.42883300  1.0
  O  O7  1  0.26278100  0.61115100  0.92237100  1.0
  O  O8  1  0.73122900  0.38850600  0.08204100  1.0
  O  O9  1  0.73132100  0.61139700  0.57966400  1.0
  O  O10  1  0.76718900  0.11231400  0.57495100  1.0
  F  F11  1  0.75801000  0.87867300  0.07290200  1.0

Get direct link