Mn6O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778904 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn6O7F5

MP-ID

mp-778904

Elements

Sites

Density

4.5264

g/cm³

Volume

393.72

Å³

Cell a

4.5625

Cell b

5.6443

Cell c

15.2904

α Angle

89.79

β Angle

89.65

γ Angle

89.38

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
24.96	3.5668	100.0	(1,1,0)
25.23	3.5294	93.6	(1,-1,0)
30.49	2.9320	84.4	(1,1,3)
30.70	2.9127	84.1	(1,1,-3)
30.78	2.9050	92.0	(1,-1,3)
30.85	2.8982	77.0	(1,-1,-3)
31.71	2.8219	7.6	(0,2,0)
35.22	2.5483	33.4	(0,0,6)
36.34	2.4725	38.4	(0,2,3)
36.45	2.4651	37.4	(0,2,-3)
39.51	2.2811	10.4	(2,0,0)
40.44	2.2306	15.1	(1,0,6)
40.66	2.2190	17.8	(1,0,-6)
41.32	2.1852	15.9	(1,2,3)
41.53	2.1746	20.7	(1,2,-3)
41.76	2.1629	15.5	(1,-2,3)
41.77	2.1626	20.8	(1,-2,-3)
43.50	2.0804	19.2	(1,1,6)
43.76	2.0685	11.9	(1,-1,6)
43.80	2.0667	14.9	(1,1,-6)
43.87	2.0636	14.4	(1,-1,-6)
44.28	2.0454	1.0	(1,2,4)
46.45	1.9548	2.5	(2,1,-3)
46.72	1.9442	2.5	(2,-1,-3)

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Energy Properties

Formation Energy/atom

-2.20615

eV/atom

Energy/atom

-7.71619

eV/atom

Energy above Hull

0.0930

eV/atom

Uncorrected Energy

-6.7647

eV/atom

Volume/atom

10.94

Å³

c/a Ratio

3.3514

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.116840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

42.472%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0204

smaller = more stable mixing

VEC

5.278

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

O-rich Multi-Component

Matrix Element

O · 0.389

Related Tasks

Related computation task IDs (1)

aaaeamqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778904

Reference Citation

The crystal structure and related material properties of Mn6O7F5 were obtained from the Materials Project database (MP-ID: mp-778904, 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_Mn6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56245200
_cell_length_b   5.64424585
_cell_length_c   15.29040541
_cell_angle_alpha   89.79260511
_cell_angle_beta   89.64903018
_cell_angle_gamma   89.37962871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn6O7F5
_chemical_formula_sum   'Mn12 O14 F10'
_cell_volume   393.71946217
_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  0.01493100  0.15153300  0.40557500  1.0
  Mn  Mn1  1  0.02255000  0.83614400  0.24276800  1.0
  Mn  Mn2  1  0.99674700  0.15470900  0.07954000  1.0
  Mn  Mn3  1  0.02368800  0.16555800  0.74618900  1.0
  Mn  Mn4  1  0.99376000  0.84826300  0.57529100  1.0
  Mn  Mn5  1  0.05147100  0.85379300  0.91363600  1.0
  Mn  Mn6  1  0.50616100  0.34740900  0.59015000  1.0
  Mn  Mn7  1  0.48772800  0.35399400  0.92538200  1.0
  Mn  Mn8  1  0.50204200  0.36677000  0.25970800  1.0
  Mn  Mn9  1  0.50284500  0.64816700  0.08642200  1.0
  Mn  Mn10  1  0.49738400  0.65195900  0.42026600  1.0
  Mn  Mn11  1  0.49459300  0.63808100  0.75542000  1.0
  O  O12  1  0.23782800  0.11325900  0.30008300  1.0
  O  O13  1  0.21605300  0.11097800  0.63555800  1.0
  O  O14  1  0.23708900  0.11597000  0.97170100  1.0
  O  O15  1  0.21404600  0.88489100  0.13378800  1.0
  O  O16  1  0.21943100  0.88923400  0.46637000  1.0
  O  O17  1  0.23797400  0.89013800  0.80513300  1.0
  O  O18  1  0.27806200  0.60322100  0.31301000  1.0
  O  O19  1  0.28750100  0.39728400  0.81732000  1.0
  O  O20  1  0.28524400  0.61118700  0.97813700  1.0
  O  O21  1  0.72100300  0.37752100  0.03015200  1.0
  O  O22  1  0.72455500  0.61199200  0.19482400  1.0
  O  O23  1  0.72495800  0.38273900  0.36162400  1.0
  O  O24  1  0.71300200  0.61880500  0.52980600  1.0
  O  O25  1  0.72448300  0.38323100  0.69661500  1.0
  F  F26  1  0.25535500  0.38123000  0.15322000  1.0
  F  F27  1  0.25479000  0.37966800  0.48484400  1.0
  F  F28  1  0.23668800  0.61135500  0.64546100  1.0
  F  F29  1  0.76385400  0.61780000  0.86791900  1.0
  F  F30  1  0.74750600  0.12753800  0.19088300  1.0
  F  F31  1  0.75533700  0.11918700  0.51195900  1.0
  F  F32  1  0.77406900  0.87557700  0.34718400  1.0
  F  F33  1  0.77804000  0.87948900  0.01419600  1.0
  F  F34  1  0.77059400  0.12699300  0.85889300  1.0
  F  F35  1  0.74863500  0.87433500  0.69097200  1.0

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