Mn5OF11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-802236 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn5OF11

MP-ID

mp-802236

Elements

Sites

Density

3.2457

g/cm³

Volume

255.64

Å³

Cell a

5.5384

Cell b

5.7999

Cell c

9.3321

α Angle

107.43

β Angle

89.74

γ Angle

115.41

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
10.04	8.8109	88.5	(0,0,1)
17.43	5.0876	9.4	(0,1,-1)
17.92	4.9505	16.6	(1,0,0)
17.93	4.9462	94.8	(0,1,0)
18.84	4.7111	20.3	(1,-1,0)
19.26	4.6085	65.5	(1,0,-1)
19.74	4.4985	99.9	(1,-1,1)
20.16	4.4054	50.9	(0,0,2)
21.82	4.0728	76.5	(1,0,1)
22.93	3.8790	35.9	(1,-1,-1)
23.35	3.8103	14.6	(0,1,1)
25.05	3.5549	3.5	(1,0,-2)
25.12	3.5458	11.2	(1,-1,2)
29.01	3.0783	4.1	(1,0,2)
29.55	3.0225	3.3	(1,1,-1)
29.83	2.9956	2.4	(0,1,-3)
30.12	2.9666	2.0	(1,-1,-2)
30.44	2.9370	2.2	(0,0,3)
30.75	2.9074	5.1	(1,1,0)
31.02	2.8832	21.8	(1,-2,1)
31.33	2.8555	52.6	(0,1,2)
31.81	2.8129	6.3	(1,1,-2)
32.38	2.7645	1.6	(2,-1,0)
32.41	2.7623	5.7	(1,-2,0)

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Energy Properties

Formation Energy/atom

-1.08528

eV/atom

Energy/atom

-5.30989

eV/atom

Energy above Hull

1.6851

eV/atom

Uncorrected Energy

-4.4800

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

1.6850

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0018

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.078240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.647

Element Family

Metalloid-Nonmetal

Solute Fraction

0.353

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8083

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7200

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.494%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0939

smaller = more stable mixing

VEC

5.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7357

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.425

Family

F-rich Multi-Component

Matrix Element

F · 0.647

Related Tasks

Related computation task IDs (1)

aaabtqtg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-802236

Reference Citation

The crystal structure and related material properties of Mn5OF11 were obtained from the Materials Project database (MP-ID: mp-802236, 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_Mn5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53843600
_cell_length_b   5.79992557
_cell_length_c   9.33213760
_cell_angle_alpha   107.43101193
_cell_angle_beta   89.74192634
_cell_angle_gamma   115.41228323
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5OF11
_chemical_formula_sum   'Mn5 O1 F11'
_cell_volume   255.64250365
_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  0.99537300  0.67413300  0.67003700  1.0
  Mn  Mn1  1  0.47472800  0.26869400  0.83854000  1.0
  Mn  Mn2  1  0.76659900  0.70757200  0.92858300  1.0
  Mn  Mn3  1  0.00598400  0.34973400  0.33512100  1.0
  Mn  Mn4  1  0.50578300  0.66846000  0.15921700  1.0
  O  O5  1  0.54191100  0.84471500  0.96669600  1.0
  F  F6  1  0.04975200  0.17058700  0.80536300  1.0
  F  F7  1  0.02986200  0.91794700  0.44403700  1.0
  F  F8  1  0.05481200  0.52338400  0.13105600  1.0
  F  F9  1  0.58771400  0.26132000  0.25810500  1.0
  F  F10  1  0.57641800  0.42249500  0.66681700  1.0
  F  F11  1  0.42515500  0.52250000  0.33430900  1.0
  F  F12  1  0.49231400  0.14311500  0.03622900  1.0
  F  F13  1  0.42854400  0.69564000  0.75116500  1.0
  F  F14  1  0.89877100  0.54261600  0.85887400  1.0
  F  F15  1  0.98994800  0.18122800  0.53016000  1.0
  F  F16  1  0.94009600  0.75827000  0.23195600  1.0

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