MnOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777349 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MnOF

MP-ID

mp-777349

Elements

Sites

Density

4.3514

g/cm³

Volume

205.92

Å³

Cell a

4.6707

Cell b

5.6954

Cell c

7.7794

α Angle

85.41

β Angle

88.02

γ Angle

87.14

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
25.96	3.4323	100.0	(1,1,1)
27.56	3.2366	89.2	(1,-1,-1)
34.52	2.5979	27.1	(0,2,-1)
34.72	2.5836	17.5	(0,0,3)
34.82	2.5766	24.5	(1,1,-2)
34.86	2.5735	22.4	(1,-1,2)
37.09	2.4239	1.3	(0,1,3)
37.82	2.3790	8.7	(0,2,2)
38.62	2.3313	7.2	(2,0,0)
39.13	2.3020	9.1	(1,2,-1)
39.35	2.2899	6.1	(1,0,3)
40.30	2.2381	8.3	(1,-2,1)
40.43	2.2310	6.2	(1,0,-3)
41.59	2.1712	4.6	(1,2,2)
42.15	2.1438	3.5	(2,1,1)
43.72	2.0705	3.5	(1,-2,-2)
44.26	2.0466	2.7	(2,-1,-1)
46.35	1.9590	1.1	(2,1,2)
50.99	1.7911	1.7	(0,1,-4)
51.29	1.7814	16.0	(1,3,0)
51.60	1.7712	13.7	(1,1,4)
51.82	1.7644	14.8	(2,2,-1)
52.02	1.7579	15.9	(2,0,3)
53.14	1.7236	14.0	(1,-3,0)

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Energy Properties

Formation Energy/atom

-2.31471

eV/atom

Energy/atom

-7.65623

eV/atom

Energy above Hull

0.0798

eV/atom

Uncorrected Energy

-6.7172

eV/atom

Volume/atom

11.44

Å³

c/a Ratio

1.6656

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.116570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0418

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.461

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.333

Related Tasks

Related computation task IDs (1)

aaadxoyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777349

Reference Citation

The crystal structure and related material properties of MnOF were obtained from the Materials Project database (MP-ID: mp-777349, 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_MnOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67066200
_cell_length_b   5.69541383
_cell_length_c   7.77939247
_cell_angle_alpha   85.41131093
_cell_angle_beta   88.01678690
_cell_angle_gamma   87.13600728
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnOF
_chemical_formula_sum   'Mn6 O6 F6'
_cell_volume   205.92399696
_cell_formula_units_Z   6
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  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn1  1  0.51539600  0.83031500  0.65032100  1.0
  Mn  Mn2  1  0.48460400  0.16968500  0.34967900  1.0
  Mn  Mn3  1  0.01821200  0.33820400  0.68388900  1.0
  Mn  Mn4  1  0.98178800  0.66179600  0.31611100  1.0
  Mn  Mn5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.81448200  0.71390200  0.09225000  1.0
  O  O7  1  0.68981200  0.53389700  0.76611900  1.0
  O  O8  1  0.69880600  0.87658900  0.42811800  1.0
  O  O9  1  0.30119400  0.12341100  0.57188200  1.0
  O  O10  1  0.31018800  0.46610300  0.23388100  1.0
  O  O11  1  0.18551800  0.28609800  0.90775000  1.0
  F  F12  1  0.81509300  0.36239800  0.45604100  1.0
  F  F13  1  0.79217000  0.03300500  0.78364700  1.0
  F  F14  1  0.70136100  0.19889500  0.12718200  1.0
  F  F15  1  0.29863900  0.80110500  0.87281800  1.0
  F  F16  1  0.18490700  0.63760200  0.54395900  1.0
  F  F17  1  0.20783000  0.96699500  0.21635300  1.0

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