Mn12O5F19

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850940 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn12O5F19

MP-ID

mp-850940

Elements

Sites

Density

4.0066

g/cm³

Volume

455.99

Å³

Cell a

4.8806

Cell b

5.8632

Cell c

15.9531

α Angle

89.39

β Angle

89.74

γ Angle

87.35

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
23.19	3.8351	87.4	(1,1,0)
24.29	3.6646	81.4	(1,-1,0)
28.56	3.1253	100.0	(1,1,3)
28.84	3.0959	91.8	(1,1,-3)
29.56	3.0224	87.2	(1,-1,-3)
29.66	3.0125	85.2	(1,-1,3)
30.53	2.9283	14.0	(0,2,0)
33.71	2.6587	35.2	(0,0,6)
34.82	2.5764	27.5	(0,2,3)
35.14	2.5538	25.0	(0,2,-3)
35.41	2.5351	1.1	(1,2,1)
36.71	2.4482	1.5	(1,2,2)
36.87	2.4376	8.0	(2,0,0)
38.50	2.3381	20.1	(1,0,6)
38.64	2.3303	18.6	(1,0,-6)
38.83	2.3191	16.6	(1,2,3)
39.19	2.2988	21.3	(1,2,-3)
40.28	2.2389	21.1	(1,-2,-3)
40.50	2.2274	18.3	(1,-2,3)
41.12	2.1953	11.9	(1,1,6)
41.52	2.1749	14.5	(1,1,-6)
41.91	2.1556	8.9	(1,-1,-6)
42.06	2.1484	11.1	(1,-1,6)
43.07	2.1004	1.1	(1,-2,-4)

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Energy Properties

Formation Energy/atom

-2.65447

eV/atom

Energy/atom

-7.40617

eV/atom

Energy above Hull

0.0737

eV/atom

Uncorrected Energy

-6.5109

eV/atom

Volume/atom

12.67

Å³

c/a Ratio

3.2687

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

55.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.120620

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

0.467

Family

F-rich Multi-Component

Matrix Element

F · 0.528

Related Tasks

Related computation task IDs (1)

aaadzqui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850940

Reference Citation

The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-850940, 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   4.88054700
_cell_length_b   5.86318013
_cell_length_c   15.95311867
_cell_angle_alpha   89.39107149
_cell_angle_beta   89.74371261
_cell_angle_gamma   87.34892970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn12O5F19
_chemical_formula_sum   'Mn12 O5 F19'
_cell_volume   455.98892805
_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  0.04489800  0.19858400  0.42505900  1.0
  Mn  Mn1  1  0.98645300  0.85340300  0.25031400  1.0
  Mn  Mn2  1  0.97274400  0.16109600  0.08468400  1.0
  Mn  Mn3  1  0.99249700  0.16427100  0.74646600  1.0
  Mn  Mn4  1  0.99080600  0.83705900  0.58358200  1.0
  Mn  Mn5  1  0.01728000  0.83971900  0.90501700  1.0
  Mn  Mn6  1  0.50708500  0.35152400  0.58800500  1.0
  Mn  Mn7  1  0.50717600  0.33149200  0.92483500  1.0
  Mn  Mn8  1  0.51175100  0.32108000  0.24491500  1.0
  Mn  Mn9  1  0.52105000  0.64943500  0.08098900  1.0
  Mn  Mn10  1  0.49354600  0.64550700  0.41707800  1.0
  Mn  Mn11  1  0.49024400  0.65200200  0.75232700  1.0
  O  O12  1  0.22142700  0.88270500  0.80017000  1.0
  O  O13  1  0.30952500  0.40096500  0.48234700  1.0
  O  O14  1  0.71866900  0.37364300  0.03195500  1.0
  O  O15  1  0.70461100  0.38941700  0.69539900  1.0
  O  O16  1  0.78483300  0.10920400  0.18791400  1.0
  F  F17  1  0.23745000  0.10353000  0.30772500  1.0
  F  F18  1  0.22351500  0.11976300  0.63674200  1.0
  F  F19  1  0.20477300  0.12317600  0.97811400  1.0
  F  F20  1  0.23580600  0.89174100  0.13098300  1.0
  F  F21  1  0.23724000  0.89231600  0.47342300  1.0
  F  F22  1  0.26280100  0.39685000  0.13961300  1.0
  F  F23  1  0.26250900  0.60503500  0.30267300  1.0
  F  F24  1  0.26495300  0.61253800  0.64416100  1.0
  F  F25  1  0.26155500  0.38274700  0.81428700  1.0
  F  F26  1  0.27261600  0.62286400  0.97109300  1.0
  F  F27  1  0.72863300  0.61832800  0.19567000  1.0
  F  F28  1  0.74202300  0.38501300  0.35708200  1.0
  F  F29  1  0.74207600  0.60838100  0.52731900  1.0
  F  F30  1  0.72404500  0.60995700  0.85998200  1.0
  F  F31  1  0.77039800  0.12069500  0.52904900  1.0
  F  F32  1  0.75931200  0.87527500  0.36487800  1.0
  F  F33  1  0.77787700  0.86974500  0.01349400  1.0
  F  F34  1  0.76998600  0.11131800  0.85874900  1.0
  F  F35  1  0.74783400  0.88962100  0.69390600  1.0

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