Mn3OF8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849665 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn3OF8

MP-ID

mp-849665

Elements

Sites

Density

3.5384

g/cm³

Volume

624.72

Å³

Cell a

5.1625

Cell b

5.1746

Cell c

26.9517

α Angle

89.12

β Angle

88.99

γ Angle

60.21

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
23.72	3.7504	99.7	(1,0,4)
23.73	3.7497	100.0	(0,1,4)
24.10	3.6927	95.9	(1,1,-4)
32.99	2.7152	18.2	(1,1,8)
33.37	2.6848	17.5	(0,1,-8)
33.47	2.6775	16.9	(1,0,-8)
34.60	2.5924	5.6	(1,-1,0)
34.68	2.5870	7.8	(1,2,0)
34.76	2.5808	7.6	(2,1,0)
39.95	2.2568	9.7	(1,2,6)
39.98	2.2549	9.5	(2,1,6)
40.12	2.2474	7.8	(1,-1,6)
40.20	2.2430	7.5	(1,-1,-6)
40.51	2.2269	9.1	(1,2,-6)
40.62	2.2208	8.8	(2,1,-6)
42.36	2.1337	3.5	(2,2,4)
42.54	2.1253	3.2	(0,2,-4)
42.69	2.1183	3.0	(2,0,-4)
48.55	1.8752	18.6	(2,0,8)
48.56	1.8749	18.7	(0,2,8)
49.36	1.8463	17.3	(2,2,-8)
53.63	1.7091	11.9	(2,1,12)
53.63	1.7089	11.7	(1,2,12)
53.96	1.6993	12.9	(1,-1,12)

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Energy Properties

Formation Energy/atom

-2.54132

eV/atom

Energy/atom

-6.52054

eV/atom

Energy above Hull

0.0677

eV/atom

Uncorrected Energy

-5.7383

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

5.2207

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.070430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.049%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0367

smaller = more stable mixing

VEC

5.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

F-rich Multi-Component

Matrix Element

F · 0.667

Related Tasks

Related computation task IDs (1)

aaaedhdm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849665

Reference Citation

The crystal structure and related material properties of Mn3OF8 were obtained from the Materials Project database (MP-ID: mp-849665, 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_Mn3OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16248900
_cell_length_b   5.17460529
_cell_length_c   26.95172096
_cell_angle_alpha   89.11960463
_cell_angle_beta   88.98947404
_cell_angle_gamma   60.20883051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3OF8
_chemical_formula_sum   'Mn12 O4 F32'
_cell_volume   624.71714899
_cell_formula_units_Z   4
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  0.00675100  0.01413500  0.99716600  1.0
  Mn  Mn1  1  0.00360400  0.02026800  0.24763200  1.0
  Mn  Mn2  1  0.96928100  0.00716700  0.74712100  1.0
  Mn  Mn3  1  0.01755600  0.96872100  0.49727300  1.0
  Mn  Mn4  1  0.35979100  0.32172900  0.66948700  1.0
  Mn  Mn5  1  0.32574900  0.31756600  0.16941600  1.0
  Mn  Mn6  1  0.32965000  0.35939000  0.41950200  1.0
  Mn  Mn7  1  0.32264300  0.32255300  0.91916900  1.0
  Mn  Mn8  1  0.68432600  0.64510200  0.58370600  1.0
  Mn  Mn9  1  0.66254100  0.67018200  0.08341800  1.0
  Mn  Mn10  1  0.64929400  0.66222200  0.83307800  1.0
  Mn  Mn11  1  0.66268300  0.68982200  0.33364400  1.0
  O  O12  1  0.29526500  0.66160900  0.45796600  1.0
  O  O13  1  0.04392200  0.28386600  0.95726100  1.0
  O  O14  1  0.28950200  0.04973400  0.20872100  1.0
  O  O15  1  0.66134800  0.28636300  0.70802800  1.0
  F  F16  1  0.06090900  0.65569800  0.70598400  1.0
  F  F17  1  0.06888300  0.64682500  0.20620000  1.0
  F  F18  1  0.01095400  0.58206600  0.87670500  1.0
  F  F19  1  0.01534600  0.61097200  0.37771100  1.0
  F  F20  1  0.26773200  0.65855800  0.95789500  1.0
  F  F21  1  0.39713800  0.60129100  0.62602600  1.0
  F  F22  1  0.40121600  0.59785500  0.12435200  1.0
  F  F23  1  0.06705800  0.28150900  0.45678800  1.0
  F  F24  1  0.28281300  0.06292400  0.70682300  1.0
  F  F25  1  0.59543800  0.38324600  0.87490100  1.0
  F  F26  1  0.60572500  0.40326500  0.37628000  1.0
  F  F27  1  0.66028800  0.27994900  0.20585700  1.0
  F  F28  1  0.36449300  0.90449100  0.54287400  1.0
  F  F29  1  0.32156800  0.94834800  0.03895100  1.0
  F  F30  1  0.39496000  0.98012700  0.87707900  1.0
  F  F31  1  0.40100500  0.01586300  0.37437100  1.0
  F  F32  1  0.60458700  0.01262500  0.62725200  1.0
  F  F33  1  0.59879200  0.00328200  0.12500100  1.0
  F  F34  1  0.66113200  0.06127600  0.95922800  1.0
  F  F35  1  0.65829900  0.06235800  0.45619900  1.0
  F  F36  1  0.29260200  0.75152100  0.78892100  1.0
  F  F37  1  0.31833900  0.75072000  0.29070100  1.0
  F  F38  1  0.73155500  0.95875800  0.29055300  1.0
  F  F39  1  0.70107600  0.93700900  0.79287300  1.0
  F  F40  1  0.92955600  0.74141000  0.04291800  1.0
  F  F41  1  0.95718700  0.69590700  0.54230200  1.0
  F  F42  1  0.76412700  0.28735800  0.54007400  1.0
  F  F43  1  0.72890100  0.34454700  0.04348200  1.0
  F  F44  1  0.00694900  0.39560100  0.62606900  1.0
  F  F45  1  0.01498700  0.38963800  0.12835700  1.0
  F  F46  1  0.91954600  0.37015800  0.29361200  1.0
  F  F47  1  0.91292900  0.34441800  0.79107500  1.0

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