Mn12O5F19

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849551 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn12O5F19

MP-ID

mp-849551

Elements

Sites

Density

4.0003

g/cm³

Volume

456.70

Å³

Cell a

4.9083

Cell b

5.8874

Cell c

15.8254

α Angle

91.79

β Angle

90.22

γ Angle

92.31

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
5.59	15.8174	1.0	(0,0,1)
15.92	5.5687	2.2	(0,1,-1)
18.92	4.6910	1.2	(1,0,-1)
23.14	3.8434	86.9	(1,-1,0)
24.10	3.6933	78.5	(1,1,0)
28.51	3.1306	100.0	(1,-1,3)
28.97	3.0816	90.3	(1,-1,-3)
29.19	3.0591	92.0	(1,1,-3)
29.86	2.9920	83.0	(1,1,3)
30.41	2.9398	14.9	(0,2,0)
34.01	2.6362	34.9	(0,0,6)
34.46	2.6027	27.8	(0,2,-3)
35.27	2.5445	1.8	(1,-2,1)
35.42	2.5340	23.1	(0,2,3)
36.65	2.4521	7.6	(2,0,0)
36.88	2.4370	1.9	(1,2,1)
38.39	2.3450	2.8	(1,2,2)
38.62	2.3314	17.0	(1,-2,3)
38.70	2.3270	18.6	(1,0,-6)
38.87	2.3171	19.8	(1,0,6)
39.41	2.2863	20.4	(1,-2,-3)
39.70	2.2702	1.1	(2,-1,-1)
39.74	2.2679	20.1	(1,2,-3)
40.68	2.2178	16.3	(1,2,3)

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Energy Properties

Formation Energy/atom

-2.66170

eV/atom

Energy/atom

-7.41340

eV/atom

Energy above Hull

0.0665

eV/atom

Uncorrected Energy

-6.5182

eV/atom

Volume/atom

12.69

Å³

c/a Ratio

3.2242

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

55.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.120430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.528

Element Family

Metalloid-Nonmetal

Solute Fraction

0.472

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9777

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1284

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.034%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1071

smaller = more stable mixing

VEC

5.528

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8899

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.471

Family

F-rich Multi-Component

Matrix Element

F · 0.528

Related Tasks

Related computation task IDs (1)

aaadzmuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849551

Reference Citation

The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-849551, 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_Mn12O5F19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90827800
_cell_length_b   5.88737689
_cell_length_c   15.82534963
_cell_angle_alpha   91.79028746
_cell_angle_beta   90.21903393
_cell_angle_gamma   92.31040228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn12O5F19
_chemical_formula_sum   'Mn12 O5 F19'
_cell_volume   456.70256790
_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  0.99487600  0.14279700  0.57687700  1.0
  Mn  Mn1  1  0.00667000  0.85339600  0.75550200  1.0
  Mn  Mn2  1  0.03095700  0.16915000  0.91844300  1.0
  Mn  Mn3  1  0.95417600  0.19980700  0.24379500  1.0
  Mn  Mn4  1  0.98165600  0.82547600  0.41272600  1.0
  Mn  Mn5  1  0.00826600  0.83607200  0.08589500  1.0
  Mn  Mn6  1  0.51000700  0.34682100  0.41493800  1.0
  Mn  Mn7  1  0.49762000  0.34799400  0.08215700  1.0
  Mn  Mn8  1  0.48185200  0.32051900  0.75033500  1.0
  Mn  Mn9  1  0.48989200  0.64480600  0.91699200  1.0
  Mn  Mn10  1  0.52269400  0.68041400  0.58186900  1.0
  Mn  Mn11  1  0.51451200  0.64608900  0.25400600  1.0
  O  O12  1  0.79341800  0.88663700  0.52041900  1.0
  O  O13  1  0.71748900  0.60695900  0.35794200  1.0
  O  O14  1  0.69738100  0.40818700  0.18829900  1.0
  O  O15  1  0.29284500  0.37425500  0.97704400  1.0
  O  O16  1  0.21541200  0.11682700  0.81358500  1.0
  F  F17  1  0.76385200  0.10259000  0.68951300  1.0
  F  F18  1  0.76370700  0.10974000  0.35739100  1.0
  F  F19  1  0.79621600  0.12584600  0.02493900  1.0
  F  F20  1  0.77014500  0.89624300  0.86986100  1.0
  F  F21  1  0.76011900  0.90137400  0.19161300  1.0
  F  F22  1  0.74035100  0.39194100  0.85888300  1.0
  F  F23  1  0.72954000  0.61322300  0.69877700  1.0
  F  F24  1  0.73404900  0.38401800  0.52976700  1.0
  F  F25  1  0.72816900  0.60598400  0.02984200  1.0
  F  F26  1  0.26758000  0.61136600  0.80229600  1.0
  F  F27  1  0.26323900  0.38126100  0.63308000  1.0
  F  F28  1  0.26915700  0.60673000  0.47435100  1.0
  F  F29  1  0.27466000  0.62561100  0.14873500  1.0
  F  F30  1  0.25367400  0.37608700  0.30945100  1.0
  F  F31  1  0.23581200  0.10485600  0.46538000  1.0
  F  F32  1  0.23710800  0.89798400  0.64157800  1.0
  F  F33  1  0.23724700  0.87670900  0.97657100  1.0
  F  F34  1  0.23649300  0.12781200  0.13938500  1.0
  F  F35  1  0.22915600  0.85441700  0.30775800  1.0

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