Mn6O5F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780400 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn6O5F7

MP-ID

mp-780400

Elements

Sites

Density

4.2927

g/cm³

Volume

419.80

Å³

Cell a

4.7010

Cell b

5.7143

Cell c

15.6288

α Angle

90.67

β Angle

90.39

γ Angle

90.06

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
18.88	4.7009	1.3	(1,0,0)
19.68	4.5102	1.8	(1,0,-1)
24.51	3.6321	100.0	(1,-1,0)
24.53	3.6284	99.4	(1,1,0)
25.18	3.5361	1.1	(1,-1,-1)
29.83	2.9952	96.3	(1,1,-3)
29.96	2.9824	93.6	(1,-1,3)
30.02	2.9764	99.6	(1,-1,-3)
30.20	2.9597	95.4	(1,1,3)
31.31	2.8570	10.8	(0,2,0)
34.43	2.6046	39.8	(0,0,6)
35.67	2.5174	41.3	(0,2,-3)
36.03	2.4927	31.9	(0,2,3)
38.29	2.3505	10.0	(2,0,0)
38.50	2.3384	1.2	(1,2,-2)
38.69	2.3271	1.5	(1,-2,-2)
39.44	2.2849	19.0	(1,0,-6)
39.68	2.2717	20.9	(1,0,6)
40.61	2.2214	19.4	(1,2,-3)
40.70	2.2170	21.4	(1,-2,3)
40.91	2.2061	17.7	(1,-2,-3)
41.06	2.1984	22.4	(1,2,3)
41.96	2.1532	1.2	(2,-1,1)
42.47	2.1287	19.9	(1,1,-6)

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Energy Properties

Formation Energy/atom

-2.40773

eV/atom

Energy/atom

-7.58072

eV/atom

Energy above Hull

0.0821

eV/atom

Uncorrected Energy

-6.6542

eV/atom

Volume/atom

11.66

Å³

c/a Ratio

3.3245

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

50.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.119110

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

0.361

Family

F-rich Multi-Component

Matrix Element

F · 0.389

Related Tasks

Related computation task IDs (1)

aaadzqik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780400

Reference Citation

The crystal structure and related material properties of Mn6O5F7 were obtained from the Materials Project database (MP-ID: mp-780400, 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_Mn6O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70102600
_cell_length_b   5.71429771
_cell_length_c   15.62877262
_cell_angle_alpha   90.66917129
_cell_angle_beta   90.39076307
_cell_angle_gamma   90.05581887
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn6O5F7
_chemical_formula_sum   'Mn12 O10 F14'
_cell_volume   419.79805962
_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  0.99850100  0.84496400  0.41049800  1.0
  Mn  Mn1  1  0.01252200  0.15511700  0.24642900  1.0
  Mn  Mn2  1  0.99898100  0.82989300  0.07145600  1.0
  Mn  Mn3  1  0.95075300  0.84250800  0.74964500  1.0
  Mn  Mn4  1  0.95389500  0.16039000  0.58331200  1.0
  Mn  Mn5  1  0.97252200  0.13823600  0.91182000  1.0
  Mn  Mn6  1  0.50899400  0.66095200  0.59127800  1.0
  Mn  Mn7  1  0.50681900  0.65468200  0.91772400  1.0
  Mn  Mn8  1  0.49621500  0.65856000  0.25963000  1.0
  Mn  Mn9  1  0.46802500  0.36508700  0.08907100  1.0
  Mn  Mn10  1  0.51546800  0.34200100  0.41911000  1.0
  Mn  Mn11  1  0.51946600  0.34689900  0.75114800  1.0
  O  O12  1  0.79739100  0.88687100  0.30162300  1.0
  O  O13  1  0.76351400  0.89341700  0.64177600  1.0
  O  O14  1  0.78100500  0.87860000  0.96709400  1.0
  O  O15  1  0.77665000  0.10671300  0.46762200  1.0
  O  O16  1  0.77145500  0.10424200  0.80572500  1.0
  O  O17  1  0.70776100  0.40282900  0.64446000  1.0
  O  O18  1  0.70904300  0.60106000  0.81040900  1.0
  O  O19  1  0.28401600  0.62592600  0.02435200  1.0
  O  O20  1  0.27613400  0.39461100  0.19981300  1.0
  O  O21  1  0.29956900  0.61260700  0.36699000  1.0
  F  F22  1  0.76555800  0.11332400  0.13037000  1.0
  F  F23  1  0.73146700  0.62743300  0.15001800  1.0
  F  F24  1  0.76770000  0.38260600  0.30902000  1.0
  F  F25  1  0.75017100  0.59393200  0.47751100  1.0
  F  F26  1  0.72956700  0.38122000  0.98304900  1.0
  F  F27  1  0.26181000  0.39217000  0.53373000  1.0
  F  F28  1  0.26905900  0.36624200  0.86172800  1.0
  F  F29  1  0.22954000  0.62189400  0.69919500  1.0
  F  F30  1  0.23527800  0.89919400  0.18085400  1.0
  F  F31  1  0.23508000  0.87997100  0.52684500  1.0
  F  F32  1  0.26999900  0.11362600  0.35727500  1.0
  F  F33  1  0.22526700  0.12623000  0.01559700  1.0
  F  F34  1  0.22416700  0.86680600  0.85028300  1.0
  F  F35  1  0.23663800  0.12918600  0.69354200  1.0

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