Mn12O5F19

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778479 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn12O5F19

MP-ID

mp-778479

Elements

Sites

Density

4.0263

g/cm³

Volume

453.76

Å³

Cell a

4.8222

Cell b

5.8643

Cell c

16.0531

α Angle

90.18

β Angle

90.14

γ Angle

91.70

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
18.72	4.7409	1.0	(0,1,-2)
23.55	3.7783	97.7	(1,-1,0)
24.25	3.6700	84.2	(1,1,0)
28.93	3.0866	100.0	(1,-1,3)
28.93	3.0863	88.5	(1,-1,-3)
29.46	3.0321	93.6	(1,1,-3)
29.57	3.0211	84.1	(1,1,3)
30.50	2.9309	13.3	(0,2,0)
33.49	2.6755	36.5	(0,0,6)
34.86	2.5740	27.4	(0,2,-3)
34.95	2.5671	31.2	(0,2,3)
37.14	2.4208	1.3	(1,-2,2)
37.31	2.4100	8.3	(2,0,0)
38.14	2.3598	1.3	(1,2,2)
38.44	2.3418	19.3	(1,0,-6)
38.53	2.3368	20.4	(1,0,6)
39.27	2.2943	20.1	(1,-2,3)
39.31	2.2917	19.0	(1,-2,-3)
40.12	2.2474	18.5	(1,2,-3)
40.25	2.2407	21.5	(1,2,3)
41.35	2.1836	12.4	(1,-1,6)
41.35	2.1834	19.2	(1,-1,-6)
41.70	2.1660	6.4	(1,1,-6)
41.86	2.1580	15.0	(1,1,6)

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Energy Properties

Formation Energy/atom

-2.65592

eV/atom

Energy/atom

-7.40762

eV/atom

Energy above Hull

0.0722

eV/atom

Uncorrected Energy

-6.5124

eV/atom

Volume/atom

12.60

Å³

c/a Ratio

3.3290

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

55.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.121210

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

0.468

Family

F-rich Multi-Component

Matrix Element

F · 0.528

Related Tasks

Related computation task IDs (1)

aaadznmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778479

Reference Citation

The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-778479, 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   4.82217800
_cell_length_b   5.86430485
_cell_length_c   16.05311865
_cell_angle_alpha   90.17774680
_cell_angle_beta   90.13682300
_cell_angle_gamma   91.69760622
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn12O5F19
_chemical_formula_sum   'Mn12 O5 F19'
_cell_volume   453.75885264
_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  0.99091200  0.82188200  0.58656900  1.0
  Mn  Mn1  1  0.98359000  0.14329500  0.74994700  1.0
  Mn  Mn2  1  0.99271200  0.83452500  0.90903300  1.0
  Mn  Mn3  1  0.99049500  0.83018400  0.25893200  1.0
  Mn  Mn4  1  0.00815800  0.14487300  0.41808400  1.0
  Mn  Mn5  1  0.02453500  0.16807300  0.08166300  1.0
  Mn  Mn6  1  0.48882900  0.67607100  0.40503200  1.0
  Mn  Mn7  1  0.48818400  0.64448800  0.08190600  1.0
  Mn  Mn8  1  0.53238800  0.66104400  0.74756300  1.0
  Mn  Mn9  1  0.49182600  0.33632100  0.92295400  1.0
  Mn  Mn10  1  0.51030300  0.36058900  0.58329800  1.0
  Mn  Mn11  1  0.50889900  0.35012300  0.25203300  1.0
  O  O12  1  0.20887100  0.87640200  0.36096600  1.0
  O  O13  1  0.28750500  0.40393200  0.03070000  1.0
  O  O14  1  0.71332800  0.61142400  0.64486300  1.0
  O  O15  1  0.70615900  0.62898800  0.30469700  1.0
  O  O16  1  0.78523900  0.87973300  0.79907200  1.0
  F  F17  1  0.23943200  0.89492200  0.69236300  1.0
  F  F18  1  0.23787300  0.88748200  0.02278300  1.0
  F  F19  1  0.22398800  0.12100300  0.85886800  1.0
  F  F20  1  0.23204700  0.12019800  0.53338000  1.0
  F  F21  1  0.22661500  0.09620000  0.19879700  1.0
  F  F22  1  0.30342700  0.62937600  0.85419500  1.0
  F  F23  1  0.26251500  0.38929000  0.70188300  1.0
  F  F24  1  0.27329400  0.61909100  0.51692700  1.0
  F  F25  1  0.25889100  0.37881500  0.35753700  1.0
  F  F26  1  0.25672800  0.60662900  0.18898700  1.0
  F  F27  1  0.73746000  0.61962600  0.97769500  1.0
  F  F28  1  0.73697800  0.37488200  0.81433200  1.0
  F  F29  1  0.72631000  0.39877500  0.46710600  1.0
  F  F30  1  0.73418500  0.38260600  0.14035800  1.0
  F  F31  1  0.75598500  0.89277200  0.47739600  1.0
  F  F32  1  0.77178800  0.12077200  0.63763000  1.0
  F  F33  1  0.77837300  0.10702900  0.97397200  1.0
  F  F34  1  0.76738300  0.87004400  0.14110100  1.0
  F  F35  1  0.76479900  0.11854600  0.30737800  1.0

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