MnOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850199 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

MnOF

MP-ID

mp-850199

Elements

Sites

Density

4.3555

g/cm³

Volume

274.31

Å³

Cell a

5.7431

Cell b

5.1280

Cell c

10.5431

α Angle

62.06

β Angle

90.00

γ Angle

90.00

Space Group

P2/c

Point Group

2/m

Crystal System

Monoclinic

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
18.15	4.8885	5.9	(1,0,1)
24.61	3.6173	100.0	(1,0,2)
25.04	3.5568	2.2	(1,1,0)
25.31	3.5194	1.9	(1,1,2)
30.01	2.9777	91.3	(1,1,-1)
30.47	2.9341	75.9	(1,1,3)
31.15	2.8716	3.2	(2,0,0)
35.00	2.5635	21.2	(0,2,2)
35.84	2.5054	29.3	(2,1,1)
37.02	2.4284	2.0	(1,1,-2)
37.26	2.4134	9.4	(2,1,2)
37.59	2.3929	4.4	(1,1,4)
38.67	2.3285	5.1	(0,0,4)
39.80	2.2651	9.2	(0,2,0)
39.88	2.2604	2.8	(1,2,3)
40.51	2.2268	8.7	(0,2,4)
40.73	2.2155	21.5	(2,1,-1)
41.08	2.1973	9.9	(2,1,3)
42.92	2.1071	17.6	(1,2,0)
43.59	2.0762	13.5	(1,2,4)
46.34	1.9592	2.5	(2,1,-2)
46.82	1.9404	12.9	(2,1,4)
47.49	1.9144	1.5	(3,0,0)
47.55	1.9123	2.6	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.17517

eV/atom

Energy/atom

-7.51669

eV/atom

Energy above Hull

0.2193

eV/atom

Uncorrected Energy

-6.5777

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

1.8358

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014580

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

0.368

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.333

Related Tasks

Related computation task IDs (2)

aaabzawp aaadwtxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850199

Reference Citation

The crystal structure and related material properties of MnOF were obtained from the Materials Project database (MP-ID: mp-850199, 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   5.74312000
_cell_length_b   5.12794800
_cell_length_c   10.54310656
_cell_angle_alpha   62.05978242
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnOF
_chemical_formula_sum   'Mn8 O8 F8'
_cell_volume   274.30622514
_cell_formula_units_Z   8
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  0.15087100  0.74834500  0.99110800  1.0
  Mn  Mn1  1  0.84912900  0.25165500  0.00889200  1.0
  Mn  Mn2  1  0.40533600  0.00000000  0.25000000  1.0
  Mn  Mn3  1  0.69865700  0.50000000  0.25000000  1.0
  Mn  Mn4  1  0.84912900  0.74834500  0.49110800  1.0
  Mn  Mn5  1  0.15087100  0.25165500  0.50889200  1.0
  Mn  Mn6  1  0.30134300  0.50000000  0.75000000  1.0
  Mn  Mn7  1  0.59466400  0.00000000  0.75000000  1.0
  O  O8  1  0.91049000  0.47257500  0.11330700  1.0
  O  O9  1  0.64684900  0.92769400  0.14363000  1.0
  O  O10  1  0.64684900  0.07230600  0.35637000  1.0
  O  O11  1  0.91049000  0.52742500  0.38669300  1.0
  O  O12  1  0.08951000  0.47257500  0.61330700  1.0
  O  O13  1  0.35315100  0.92769400  0.64363000  1.0
  O  O14  1  0.35315100  0.07230600  0.85637000  1.0
  O  O15  1  0.08951000  0.52742500  0.88669300  1.0
  F  F16  1  0.15711600  0.95195100  0.12070900  1.0
  F  F17  1  0.41858600  0.46663000  0.12875500  1.0
  F  F18  1  0.41858600  0.53337000  0.37124500  1.0
  F  F19  1  0.15711600  0.04804900  0.37929100  1.0
  F  F20  1  0.84288400  0.95195100  0.62070900  1.0
  F  F21  1  0.58141400  0.46663000  0.62875500  1.0
  F  F22  1  0.58141400  0.53337000  0.87124500  1.0
  F  F23  1  0.84288400  0.04804900  0.87929100  1.0

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