Mn3O5F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777399 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn3O5F

MP-ID

mp-777399

Elements

Sites

Density

4.6934

g/cm³

Volume

186.67

Å³

Cell a

5.4455

Cell b

5.4490

Cell c

7.0984

α Angle

72.82

β Angle

72.75

γ Angle

72.28

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
27.77	3.2127	100.0	(1,-1,0)
27.81	3.2081	99.5	(1,1,2)
35.67	2.5172	27.0	(0,1,-2)
35.70	2.5148	27.4	(1,0,-2)
35.74	2.5124	26.2	(1,2,0)
35.77	2.5105	26.6	(2,1,0)
39.70	2.2704	8.8	(2,0,2)
39.71	2.2698	9.1	(0,2,2)
41.00	2.2015	8.1	(0,0,3)
41.00	2.2013	8.2	(0,2,-1)
41.06	2.1985	8.0	(2,0,-1)
41.12	2.1954	8.0	(2,2,1)
44.60	2.0318	2.7	(2,-1,1)
44.60	2.0314	2.7	(1,-2,-1)
44.65	2.0295	3.0	(2,1,3)
44.66	2.0291	2.8	(1,2,3)
54.38	1.6872	14.7	(1,-2,2)
54.40	1.6866	14.8	(1,0,4)
54.43	1.6857	15.0	(0,1,4)
54.43	1.6856	14.4	(0,3,0)
54.45	1.6851	14.9	(2,-1,-2)
54.49	1.6839	14.6	(3,0,0)
54.55	1.6823	14.4	(2,3,2)
54.56	1.6819	14.4	(3,2,2)

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Energy Properties

Formation Energy/atom

-1.94117

eV/atom

Energy/atom

-7.95677

eV/atom

Energy above Hull

0.0720

eV/atom

Uncorrected Energy

-6.9678

eV/atom

Volume/atom

10.37

Å³

c/a Ratio

1.3035

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.107150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.029%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9477

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (2)

aaabzktc aaadxuta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777399

Reference Citation

The crystal structure and related material properties of Mn3O5F were obtained from the Materials Project database (MP-ID: mp-777399, 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_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44549800
_cell_length_b   5.44901478
_cell_length_c   7.09839408
_cell_angle_alpha   72.81664317
_cell_angle_beta   72.74781064
_cell_angle_gamma   72.28404634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3O5F
_chemical_formula_sum   'Mn6 O10 F2'
_cell_volume   186.67481525
_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  0.31691100  0.33174000  0.17459200  1.0
  Mn  Mn1  1  0.65787900  0.66790800  0.33184400  1.0
  Mn  Mn2  1  0.33956600  0.34916000  0.66698700  1.0
  Mn  Mn3  1  0.66901400  0.68413000  0.82928600  1.0
  Mn  Mn4  1  0.99199800  0.99474000  0.48933000  1.0
  Mn  Mn5  1  0.01939200  0.97839400  0.00938200  1.0
  O  O6  1  0.35309900  0.97219800  0.33555400  1.0
  O  O7  1  0.02831500  0.64598800  0.66508500  1.0
  O  O8  1  0.43369900  0.43236800  0.37214800  1.0
  O  O9  1  0.77176600  0.76897800  0.03799500  1.0
  O  O10  1  0.89156600  0.89381600  0.29836500  1.0
  O  O11  1  0.23313000  0.22932300  0.96275600  1.0
  O  O12  1  0.57112900  0.56795900  0.62836200  1.0
  O  O13  1  0.63963500  0.03569900  0.66376400  1.0
  O  O14  1  0.96508400  0.35865500  0.33675000  1.0
  O  O15  1  0.31252100  0.68590800  0.99981300  1.0
  F  F16  1  0.10205100  0.10468000  0.69896400  1.0
  F  F17  1  0.70324500  0.29835400  0.99902200  1.0

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