Mn6O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849538 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn6O7F5

MP-ID

mp-849538

Elements

Sites

Density

4.4343

g/cm³

Volume

200.95

Å³

Cell a

4.6300

Cell b

7.7645

Cell c

5.5981

α Angle

92.93

β Angle

89.04

γ Angle

90.59

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
19.09	4.6481	1.0	(0,1,-1)
22.27	3.9914	1.1	(1,-1,0)
26.92	3.3120	100.0	(1,-1,1)
27.45	3.2488	98.9	(1,1,-1)
34.66	2.5878	28.8	(0,1,2)
34.71	2.5847	26.9	(0,3,0)
34.71	2.5847	28.3	(1,2,1)
34.76	2.5812	27.4	(1,-2,-1)
38.75	2.3241	7.8	(0,2,-2)
38.91	2.3146	7.1	(2,0,0)
39.70	2.2703	9.4	(1,1,2)
39.78	2.2659	9.2	(1,-3,0)
40.12	2.2476	9.0	(1,3,0)
40.12	2.2474	9.6	(1,-1,-2)
43.22	2.0932	3.7	(1,-2,2)
43.33	2.0880	3.3	(2,-1,1)
43.93	2.0611	4.3	(1,2,-2)
44.04	2.0562	3.7	(2,1,-1)
47.77	1.9040	1.4	(2,-2,1)
52.65	1.7384	15.9	(1,0,3)
52.75	1.7355	14.7	(1,-4,1)
52.75	1.7355	15.6	(2,1,2)
52.84	1.7325	14.8	(2,-3,0)
53.29	1.7189	15.1	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.20942

eV/atom

Energy/atom

-7.71946

eV/atom

Energy above Hull

0.0898

eV/atom

Uncorrected Energy

-6.7680

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

1.2091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.0018

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.114470

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

0.356

Family

O-rich Multi-Component

Matrix Element

O · 0.389

Related Tasks

Related computation task IDs (3)

aaabznsw aaadrrci aaaeaifb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849538

Reference Citation

The crystal structure and related material properties of Mn6O7F5 were obtained from the Materials Project database (MP-ID: mp-849538, 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   4.62997793
_cell_length_b   7.76447193
_cell_length_c   5.59810970
_cell_angle_alpha   92.92582650
_cell_angle_beta   89.03637382
_cell_angle_gamma   90.59324605
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn6O7F5
_chemical_formula_sum   'Mn6 O7 F5'
_cell_volume   200.94846578
_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  0.46590600  0.01113000  0.48360500  1.0
  Mn  Mn1  1  0.51626500  0.66615600  0.16009000  1.0
  Mn  Mn2  1  0.52343000  0.33549800  0.82709100  1.0
  Mn  Mn3  1  0.99346300  0.67604400  0.67311200  1.0
  Mn  Mn4  1  0.96687500  0.32441800  0.34708900  1.0
  Mn  Mn5  1  0.00918200  0.98267800  0.00923700  1.0
  O  O6  1  0.80598600  0.45082300  0.63363800  1.0
  O  O7  1  0.81222400  0.76724700  0.96705800  1.0
  O  O8  1  0.80188500  0.09142100  0.29027900  1.0
  O  O9  1  0.69459400  0.43312900  0.12887300  1.0
  O  O10  1  0.30742400  0.23808700  0.53548700  1.0
  O  O11  1  0.30517900  0.89059200  0.19889700  1.0
  O  O12  1  0.19965200  0.89785500  0.70889100  1.0
  F  F13  1  0.71243200  0.09094800  0.79754500  1.0
  F  F14  1  0.68734800  0.77997000  0.47138800  1.0
  F  F15  1  0.29658200  0.56584200  0.86866400  1.0
  F  F16  1  0.19738900  0.57311000  0.37121500  1.0
  F  F17  1  0.20418200  0.22505400  0.02784100  1.0

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