Mn3O5F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-776095 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn3O5F

MP-ID

mp-776095

Elements

Sites

Density

4.6975

g/cm³

Volume

186.51

Å³

Cell a

4.5470

Cell b

5.4534

Cell c

7.5365

α Angle

86.42

β Angle

89.95

γ Angle

89.89

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
27.72	3.2181	100.0	(1,1,1)
27.78	3.2118	98.9	(1,-1,-1)
35.78	2.5094	26.7	(0,2,-1)
35.79	2.5091	26.1	(1,1,-2)
35.80	2.5079	26.8	(1,-1,2)
35.81	2.5073	26.3	(0,0,3)
39.64	2.2735	9.0	(2,0,0)
39.65	2.2731	9.0	(0,2,2)
41.06	2.1984	8.0	(1,2,-1)
41.10	2.1962	7.6	(1,0,3)
41.11	2.1956	8.0	(1,-2,1)
41.12	2.1950	7.9	(1,0,-3)
44.52	2.0350	2.9	(2,1,1)
44.53	2.0348	2.9	(1,2,2)
44.60	2.0318	3.0	(2,-1,-1)
44.60	2.0316	2.7	(1,-2,-2)
54.41	1.6861	14.8	(1,3,0)
54.42	1.6861	14.6	(2,2,-1)
54.46	1.6848	14.9	(2,0,3)
54.47	1.6845	14.7	(1,1,4)
54.49	1.6840	14.7	(1,-3,0)
54.50	1.6836	14.4	(2,0,-3)
54.50	1.6836	14.7	(2,-2,1)
54.52	1.6830	14.4	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-1.93702

eV/atom

Energy/atom

-7.95262

eV/atom

Energy above Hull

0.0762

eV/atom

Uncorrected Energy

-6.9636

eV/atom

Volume/atom

10.36

Å³

c/a Ratio

1.6575

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.107240

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

0.492

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (1)

aaaeafkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776095

Reference Citation

The crystal structure and related material properties of Mn3O5F were obtained from the Materials Project database (MP-ID: mp-776095, 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   4.54696400
_cell_length_b   5.45334602
_cell_length_c   7.53652180
_cell_angle_alpha   86.42265089
_cell_angle_beta   89.95481883
_cell_angle_gamma   89.89016460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3O5F
_chemical_formula_sum   'Mn6 O10 F2'
_cell_volume   186.51234187
_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  0.50204200  0.48921300  0.00053900  1.0
  Mn  Mn1  1  0.52585500  0.84200200  0.66215000  1.0
  Mn  Mn2  1  0.49531400  0.16679000  0.33702600  1.0
  Mn  Mn3  1  0.99224200  0.32375900  0.66905900  1.0
  Mn  Mn4  1  0.98999600  0.66366800  0.32130100  1.0
  Mn  Mn5  1  0.98823200  0.01304800  0.01004000  1.0
  O  O6  1  0.80620100  0.37057200  0.43377300  1.0
  O  O7  1  0.81015400  0.03688800  0.77469300  1.0
  O  O8  1  0.80582400  0.70502400  0.09774900  1.0
  O  O9  1  0.69011600  0.20097000  0.10695800  1.0
  O  O10  1  0.69515700  0.53883600  0.76694800  1.0
  O  O11  1  0.69924300  0.87153800  0.43180200  1.0
  O  O12  1  0.30838800  0.12855500  0.56695500  1.0
  O  O13  1  0.30713300  0.46155600  0.23149500  1.0
  O  O14  1  0.19713400  0.95781200  0.23055700  1.0
  O  O15  1  0.19088300  0.29493300  0.89923300  1.0
  F  F16  1  0.30058400  0.80157600  0.89564800  1.0
  F  F17  1  0.19550000  0.63326400  0.56407300  1.0

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