Mn12O5F19

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780511 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn12O5F19

MP-ID

mp-780511

Elements

Sites

Density

4.1442

g/cm³

Volume

440.85

Å³

Cell a

5.0187

Cell b

5.6086

Cell c

15.7502

α Angle

87.62

β Angle

88.57

γ Angle

84.55

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
20.86	4.2576	1.2	(1,0,2)
22.75	3.9086	42.3	(1,1,0)
23.21	3.8330	2.0	(1,1,1)
24.35	3.6557	3.2	(1,0,3)
25.02	3.5586	32.3	(1,-1,0)
25.61	3.4784	1.2	(1,-1,-1)
25.90	3.4405	1.6	(1,1,-2)
27.86	3.2023	100.0	(1,1,3)
29.09	3.0698	92.5	(1,1,-3)
30.21	2.9585	82.7	(1,-1,-3)
30.50	2.9311	78.6	(1,-1,3)
32.09	2.7895	20.9	(0,2,0)
34.19	2.6222	18.9	(0,0,6)
35.86	2.5039	12.7	(0,2,3)
35.96	2.4974	7.6	(2,0,0)
37.09	2.4236	11.4	(0,2,-3)
37.31	2.4099	2.4	(0,1,6)
37.47	2.4000	1.2	(1,1,-5)
38.29	2.3504	3.2	(2,1,1)
38.43	2.3422	9.8	(1,0,6)
38.50	2.3380	1.5	(0,1,-6)
38.67	2.3283	6.5	(1,2,3)
38.73	2.3252	1.4	(2,1,-1)
39.14	2.3018	10.4	(1,0,-6)

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Energy Properties

Formation Energy/atom

-2.65225

eV/atom

Energy/atom

-7.40395

eV/atom

Energy above Hull

0.0759

eV/atom

Uncorrected Energy

-6.5087

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

3.1383

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

55.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.124760

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

0.465

Family

F-rich Multi-Component

Matrix Element

F · 0.528

Related Tasks

Related computation task IDs (1)

aaadzkmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780511

Reference Citation

The crystal structure and related material properties of Mn12O5F19 were obtained from the Materials Project database (MP-ID: mp-780511, 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   5.01867400
_cell_length_b   5.60863448
_cell_length_c   15.75024284
_cell_angle_alpha   87.62355544
_cell_angle_beta   88.57017478
_cell_angle_gamma   84.54683584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn12O5F19
_chemical_formula_sum   'Mn12 O5 F19'
_cell_volume   440.85197192
_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  0.98553700  0.06487100  0.00263300  1.0
  Mn  Mn1  1  0.98648700  0.43869600  0.84701700  1.0
  Mn  Mn2  1  0.03576500  0.09164800  0.66080800  1.0
  Mn  Mn3  1  0.99997900  0.44248500  0.49585100  1.0
  Mn  Mn4  1  0.94696300  0.01671600  0.33437900  1.0
  Mn  Mn5  1  0.00814000  0.46039400  0.17672500  1.0
  Mn  Mn6  1  0.50031300  0.95148100  0.82145200  1.0
  Mn  Mn7  1  0.49188000  0.56937300  0.00022800  1.0
  Mn  Mn8  1  0.52635300  0.55874500  0.34555900  1.0
  Mn  Mn9  1  0.49848800  0.93674700  0.49864600  1.0
  Mn  Mn10  1  0.48804600  0.60329600  0.67061300  1.0
  Mn  Mn11  1  0.45573800  0.93839200  0.15345200  1.0
  O  O12  1  0.27558800  0.85711500  0.71924000  1.0
  O  O13  1  0.21310900  0.14878100  0.55236600  1.0
  O  O14  1  0.24890000  0.82254400  0.04999000  1.0
  O  O15  1  0.74821500  0.70614800  0.44179100  1.0
  O  O16  1  0.76714800  0.34049300  0.95340000  1.0
  F  F17  1  0.22280500  0.12878000  0.90068000  1.0
  F  F18  1  0.27006700  0.86009300  0.40113200  1.0
  F  F19  1  0.21517100  0.14787700  0.23474800  1.0
  F  F20  1  0.30445300  0.62361700  0.88913400  1.0
  F  F21  1  0.26931700  0.34947000  0.73613000  1.0
  F  F22  1  0.20172000  0.36437100  0.38723700  1.0
  F  F23  1  0.26424600  0.31824700  0.06939300  1.0
  F  F24  1  0.27771600  0.66096900  0.23413500  1.0
  F  F25  1  0.28442200  0.63887600  0.56124100  1.0
  F  F26  1  0.71500700  0.63170700  0.09842500  1.0
  F  F27  1  0.74012600  0.64804500  0.76589300  1.0
  F  F28  1  0.77848100  0.38625400  0.61484000  1.0
  F  F29  1  0.72804100  0.30706900  0.26875400  1.0
  F  F30  1  0.71832300  0.88872800  0.60605600  1.0
  F  F31  1  0.74965100  0.84067100  0.92895200  1.0
  F  F32  1  0.75226000  0.79378600  0.25719500  1.0
  F  F33  1  0.72253500  0.20306600  0.44084100  1.0
  F  F34  1  0.79597600  0.11389600  0.11137100  1.0
  F  F35  1  0.81303100  0.14655600  0.76969200  1.0

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