Mn6O5F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777369 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn6O5F7

MP-ID

mp-777369

Elements

Sites

Density

4.2117

g/cm³

Volume

213.94

Å³

Cell a

4.7856

Cell b

5.7106

Cell c

7.8707

α Angle

86.11

β Angle

87.51

γ Angle

86.08

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
25.39	3.5076	100.0	(1,1,1)
27.51	3.2424	86.6	(1,-1,-1)
34.14	2.6261	25.8	(1,1,-2)
34.24	2.6186	23.1	(0,2,-1)
34.28	2.6155	24.6	(0,0,3)
34.31	2.6139	22.0	(1,-1,2)
37.71	2.3854	6.6	(2,0,0)
37.86	2.3765	7.2	(0,2,2)
38.42	2.3429	9.7	(1,2,-1)
38.61	2.3321	9.0	(1,0,3)
39.95	2.2567	8.9	(1,0,-3)
40.06	2.2509	8.3	(1,-2,1)
40.98	2.2024	4.0	(2,1,1)
41.08	2.1971	3.7	(1,2,2)
43.78	2.0679	2.2	(2,-1,-1)
43.87	2.0636	2.5	(1,-2,-2)
50.52	1.8066	16.7	(2,2,-1)
50.65	1.8022	15.8	(1,3,0)
50.79	1.7977	15.1	(2,0,3)
50.83	1.7963	16.4	(1,1,4)
52.15	1.7538	18.1	(2,2,2)
52.95	1.7293	12.5	(2,0,-3)
53.11	1.7246	12.3	(1,-1,-4)
53.15	1.7232	12.1	(2,-2,1)

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Energy Properties

Formation Energy/atom

-2.42209

eV/atom

Energy/atom

-7.59508

eV/atom

Energy above Hull

0.0678

eV/atom

Uncorrected Energy

-6.6686

eV/atom

Volume/atom

11.89

Å³

c/a Ratio

1.6447

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0054

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.116880

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

0.371

Family

F-rich Multi-Component

Matrix Element

F · 0.389

Related Tasks

Related computation task IDs (2)

aaabzkrc aaaeabhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777369

Reference Citation

The crystal structure and related material properties of Mn6O5F7 were obtained from the Materials Project database (MP-ID: mp-777369, 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   4.78559900
_cell_length_b   5.71061205
_cell_length_c   7.87064686
_cell_angle_alpha   86.11088258
_cell_angle_beta   87.51372641
_cell_angle_gamma   86.08118346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn6O5F7
_chemical_formula_sum   'Mn6 O5 F7'
_cell_volume   213.93520280
_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  0.51057700  0.48493400  0.99866600  1.0
  Mn  Mn1  1  0.52292700  0.85075600  0.67665500  1.0
  Mn  Mn2  1  0.48888600  0.17502800  0.33118700  1.0
  Mn  Mn3  1  0.99464800  0.32657800  0.67040500  1.0
  Mn  Mn4  1  0.02492600  0.65596100  0.32750200  1.0
  Mn  Mn5  1  0.96281600  0.00587400  0.99589200  1.0
  O  O6  1  0.80789200  0.04310200  0.77366000  1.0
  O  O7  1  0.69105000  0.19990100  0.10534300  1.0
  O  O8  1  0.69765600  0.54250000  0.77122900  1.0
  O  O9  1  0.30491200  0.12746400  0.56391000  1.0
  O  O10  1  0.31713700  0.46022000  0.22557500  1.0
  F  F11  1  0.81164900  0.37261900  0.43412700  1.0
  F  F12  1  0.79879700  0.69767600  0.10314900  1.0
  F  F13  1  0.70059600  0.87224900  0.42019200  1.0
  F  F14  1  0.28672800  0.79427000  0.91291400  1.0
  F  F15  1  0.20032600  0.62866500  0.57333500  1.0
  F  F16  1  0.17904600  0.96607200  0.21627400  1.0
  F  F17  1  0.19943200  0.29613100  0.89998700  1.0

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