Mn6O5F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777516 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn6O5F7

MP-ID

mp-777516

Elements

Sites

Density

4.2341

g/cm³

Volume

212.80

Å³

Cell a

4.7285

Cell b

5.7074

Cell c

7.9060

α Angle

86.20

β Angle

88.86

γ Angle

88.69

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
18.61	4.7678	1.6	(0,1,1)
26.16	3.4070	100.0	(1,1,1)
26.95	3.3085	92.4	(1,-1,-1)
34.10	2.6291	23.8	(0,0,3)
34.18	2.6231	26.2	(0,2,-1)
34.19	2.6225	25.6	(1,-1,2)
34.28	2.6158	24.3	(1,1,-2)
37.74	2.3839	7.2	(0,2,2)
38.08	2.3632	6.7	(2,0,0)
38.89	2.3158	9.1	(1,0,3)
39.04	2.3071	9.8	(1,2,-1)
39.52	2.2802	9.1	(1,-2,1)
39.53	2.2797	8.9	(1,0,-3)
41.94	2.1540	5.1	(1,2,2)
42.18	2.1425	4.1	(2,1,1)
42.99	2.1038	3.8	(1,-2,-2)
43.22	2.0931	3.5	(2,-1,-1)
47.74	1.9051	1.3	(2,-1,-2)
51.32	1.7803	14.9	(1,1,4)
51.50	1.7745	16.0	(1,3,0)
51.52	1.7739	15.5	(2,0,3)
51.70	1.7680	15.0	(2,2,-1)
52.29	1.7497	13.0	(1,-1,-4)
52.34	1.7481	14.2	(1,-3,0)

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Energy Properties

Formation Energy/atom

-2.41015

eV/atom

Energy/atom

-7.58315

eV/atom

Energy above Hull

0.0797

eV/atom

Uncorrected Energy

-6.6567

eV/atom

Volume/atom

11.82

Å³

c/a Ratio

1.6720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.117490

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

0.363

Family

F-rich Multi-Component

Matrix Element

F · 0.389

Related Tasks

Related computation task IDs (2)

aaabzlbt aaadxsjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777516

Reference Citation

The crystal structure and related material properties of Mn6O5F7 were obtained from the Materials Project database (MP-ID: mp-777516, 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   4.72850400
_cell_length_b   5.70740070
_cell_length_c   7.90600363
_cell_angle_alpha   86.19956774
_cell_angle_beta   88.85619760
_cell_angle_gamma   88.68518585
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn6O5F7
_chemical_formula_sum   'Mn6 O5 F7'
_cell_volume   212.80139598
_cell_formula_units_Z   1
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  0.52325900  0.50796500  0.00143000  1.0
  Mn  Mn1  1  0.52136500  0.84154700  0.67064200  1.0
  Mn  Mn2  1  0.46409300  0.18360100  0.34581700  1.0
  Mn  Mn3  1  0.99439500  0.32336700  0.67444700  1.0
  Mn  Mn4  1  0.00614900  0.65428200  0.31083300  1.0
  Mn  Mn5  1  0.97674600  0.99075000  0.99357900  1.0
  O  O6  1  0.80393400  0.04221800  0.78065400  1.0
  O  O7  1  0.81051800  0.70830100  0.09388300  1.0
  O  O8  1  0.69438700  0.53866100  0.76952200  1.0
  O  O9  1  0.30150100  0.12296300  0.57467200  1.0
  O  O10  1  0.31319800  0.47680100  0.22492700  1.0
  F  F11  1  0.80817500  0.36414900  0.43362700  1.0
  F  F12  1  0.69424300  0.19870100  0.12007100  1.0
  F  F13  1  0.70516600  0.86396700  0.42136500  1.0
  F  F14  1  0.30027200  0.79574500  0.89626100  1.0
  F  F15  1  0.19199400  0.62531800  0.55735400  1.0
  F  F16  1  0.18898400  0.97511100  0.21298000  1.0
  F  F17  1  0.20162000  0.28655200  0.91793700  1.0

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