Mn3O5F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780636 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mn3O5F

MP-ID

mp-780636

Elements

Sites

Density

4.6963

g/cm³

Volume

186.56

Å³

Cell a

4.5577

Cell b

5.4488

Cell c

7.5348

α Angle

86.29

β Angle

88.59

γ Angle

87.90

Space Group

P-1

Point Group

-1

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
27.12	3.2876	100.0	(1,1,1)
28.34	3.1496	94.6	(1,-1,-1)
35.79	2.5087	27.1	(1,1,-2)
35.84	2.5057	23.8	(0,0,3)
35.85	2.5049	24.1	(1,-1,2)
35.85	2.5046	26.7	(0,2,-1)
39.58	2.2768	9.0	(2,0,0)
39.67	2.2719	9.2	(0,2,2)
40.68	2.2181	7.8	(1,2,-1)
40.71	2.2162	6.2	(1,0,3)
41.52	2.1749	7.3	(1,0,-3)
41.58	2.1717	7.3	(1,-2,1)
43.70	2.0714	3.3	(2,1,1)
43.76	2.0686	3.4	(1,2,2)
45.31	2.0014	2.3	(2,-1,-1)
45.37	1.9990	2.5	(1,-2,-2)
53.73	1.7061	15.5	(2,2,-1)
53.80	1.7041	14.5	(2,0,3)
53.80	1.7038	15.4	(1,3,0)
53.82	1.7033	14.5	(1,1,4)
55.10	1.6667	14.2	(2,0,-3)
55.17	1.6649	12.9	(1,-1,-4)
55.19	1.6641	13.0	(2,-2,1)
55.23	1.6631	13.8	(1,-3,0)

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Energy Properties

Formation Energy/atom

-1.93659

eV/atom

Energy/atom

-7.95219

eV/atom

Energy above Hull

0.0766

eV/atom

Uncorrected Energy

-6.9632

eV/atom

Volume/atom

10.36

Å³

c/a Ratio

1.6532

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.107210

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 (2)

aaabzlxk aaaeahsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780636

Reference Citation

The crystal structure and related material properties of Mn3O5F were obtained from the Materials Project database (MP-ID: mp-780636, 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_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55773300
_cell_length_b   5.44883251
_cell_length_c   7.53482445
_cell_angle_alpha   86.29191848
_cell_angle_beta   88.59193091
_cell_angle_gamma   87.89712142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3O5F
_chemical_formula_sum   'Mn6 O10 F2'
_cell_volume   186.55853329
_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  0.49490800  0.16201600  0.83246900  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn2  1  0.50509200  0.83798400  0.16753100  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn4  1  0.97951300  0.33031800  0.15124400  1.0
  Mn  Mn5  1  0.02048700  0.66968200  0.84875600  1.0
  O  O6  1  0.79895500  0.04357700  0.26321500  1.0
  O  O7  1  0.80552700  0.37499800  0.93267300  1.0
  O  O8  1  0.69321200  0.86827100  0.93595800  1.0
  O  O9  1  0.68714100  0.19698400  0.60079600  1.0
  O  O10  1  0.70514400  0.54558300  0.26919300  1.0
  O  O11  1  0.31285900  0.80301600  0.39920400  1.0
  O  O12  1  0.30678800  0.13172900  0.06404200  1.0
  O  O13  1  0.29485600  0.45441700  0.73080700  1.0
  O  O14  1  0.19447300  0.62500200  0.06732700  1.0
  O  O15  1  0.20104500  0.95642300  0.73678500  1.0
  F  F16  1  0.81687600  0.69338400  0.62002600  1.0
  F  F17  1  0.18312400  0.30661600  0.37997400  1.0

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