Mn6O5F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849657 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn6O5F7

MP-ID

mp-849657

Elements

Sites

Density

4.2542

g/cm³

Volume

423.60

Å³

Cell a

4.7160

Cell b

5.7538

Cell c

15.6353

α Angle

90.36

β Angle

90.24

γ Angle

86.84

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
16.41	5.4029	1.4	(0,1,-1)
18.85	4.7087	1.6	(1,0,0)
23.76	3.7445	100.0	(1,1,0)
25.11	3.5471	84.9	(1,-1,0)
26.46	3.3679	1.2	(1,1,2)
29.27	3.0510	87.3	(1,1,-3)
29.47	3.0309	94.6	(1,1,3)
30.47	2.9334	86.9	(1,-1,3)
30.50	2.9313	81.9	(1,-1,-3)
31.14	2.8724	11.1	(0,2,0)
34.42	2.6058	34.9	(0,0,6)
35.60	2.5220	31.8	(0,2,-3)
35.78	2.5093	33.0	(0,2,3)
38.23	2.3544	9.5	(2,0,0)
39.46	2.2837	19.1	(1,0,-6)
39.59	2.2763	16.2	(1,0,6)
39.68	2.2713	21.8	(1,2,-3)
39.92	2.2583	16.2	(1,2,3)
41.46	2.1781	17.4	(1,-2,3)
41.56	2.1731	20.4	(1,-2,-3)
42.11	2.1459	16.7	(1,1,-6)
42.40	2.1319	16.7	(1,1,6)
43.06	2.1008	11.0	(1,-1,6)
43.09	2.0992	10.8	(1,-1,-6)

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Energy Properties

Formation Energy/atom

-2.39718

eV/atom

Energy/atom

-7.57017

eV/atom

Energy above Hull

0.0927

eV/atom

Uncorrected Energy

-6.6437

eV/atom

Volume/atom

11.77

Å³

c/a Ratio

3.3154

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

50.0015

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.118040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.389

Element Family

Metalloid-Nonmetal

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0893

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0565

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0619

smaller = more stable mixing

VEC

5.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9915

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.354

Family

F-rich Multi-Component

Matrix Element

F · 0.389

Related Tasks

Related computation task IDs (1)

aaadzjxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849657

Reference Citation

The crystal structure and related material properties of Mn6O5F7 were obtained from the Materials Project database (MP-ID: mp-849657, 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_Mn6O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71596583
_cell_length_b   5.75376258
_cell_length_c   15.63529145
_cell_angle_alpha   90.35599689
_cell_angle_beta   90.24049129
_cell_angle_gamma   86.83601829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn6O5F7
_chemical_formula_sum   'Mn12 O10 F14'
_cell_volume   423.59851676
_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  0.99130900  0.15206600  0.41278000  1.0
  Mn  Mn1  1  0.03972900  0.83379800  0.24353500  1.0
  Mn  Mn2  1  0.02067200  0.17513100  0.08799700  1.0
  Mn  Mn3  1  0.03257600  0.16916000  0.74839900  1.0
  Mn  Mn4  1  0.00737700  0.85353900  0.57808900  1.0
  Mn  Mn5  1  0.01263900  0.84714800  0.90959000  1.0
  Mn  Mn6  1  0.48408400  0.31822300  0.59569800  1.0
  Mn  Mn7  1  0.50548600  0.35070300  0.91931000  1.0
  Mn  Mn8  1  0.50550200  0.36102700  0.25511700  1.0
  Mn  Mn9  1  0.49591100  0.63706100  0.08716700  1.0
  Mn  Mn10  1  0.48296700  0.65019900  0.41412600  1.0
  Mn  Mn11  1  0.48887700  0.64114500  0.75212200  1.0
  O  O12  1  0.20666100  0.10849800  0.63907900  1.0
  O  O13  1  0.23989700  0.88208600  0.14004500  1.0
  O  O14  1  0.21574500  0.89002600  0.46486600  1.0
  O  O15  1  0.23355800  0.88832300  0.80182300  1.0
  O  O16  1  0.29414200  0.39575500  0.14758200  1.0
  O  O17  1  0.28361600  0.61724300  0.30700500  1.0
  O  O18  1  0.28568800  0.39692900  0.81372500  1.0
  O  O19  1  0.71872600  0.38512200  0.02656000  1.0
  O  O20  1  0.71926700  0.38327000  0.36321700  1.0
  O  O21  1  0.72027100  0.37968900  0.69681500  1.0
  F  F22  1  0.23177100  0.11990300  0.30788400  1.0
  F  F23  1  0.23733800  0.11705600  0.97051700  1.0
  F  F24  1  0.25189600  0.38006600  0.48370400  1.0
  F  F25  1  0.24399700  0.60808200  0.64073300  1.0
  F  F26  1  0.25498900  0.61220200  0.97571200  1.0
  F  F27  1  0.76213900  0.61458600  0.19217200  1.0
  F  F28  1  0.70740400  0.62533200  0.52505400  1.0
  F  F29  1  0.73207300  0.61714700  0.86635600  1.0
  F  F30  1  0.77140300  0.11565700  0.20047600  1.0
  F  F31  1  0.74997300  0.11923400  0.51732900  1.0
  F  F32  1  0.78458800  0.87854100  0.34662800  1.0
  F  F33  1  0.76283400  0.87976000  0.02412500  1.0
  F  F34  1  0.78204800  0.13001200  0.85536600  1.0
  F  F35  1  0.74284500  0.86628200  0.68929400  1.0

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