Mn12O7F17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849545 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn12O7F17

MP-ID

mp-849545

Elements

Sites

Density

4.1438

g/cm³

Volume

438.48

Å³

Cell a

5.3946

Cell b

5.4355

Cell c

15.0959

α Angle

84.56

β Angle

84.41

γ Angle

88.40

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
16.51	5.3680	2.9	(1,0,0)
17.01	5.2129	3.5	(1,0,1)
17.79	4.9866	1.5	(0,0,3)
18.08	4.9062	2.3	(1,0,-1)
19.34	4.5898	5.2	(0,1,2)
19.41	4.5724	1.2	(1,0,2)
21.14	4.2029	3.8	(0,1,-2)
23.09	3.8524	1.4	(1,1,1)
23.11	3.8483	37.3	(0,1,3)
23.12	3.8470	2.9	(1,1,0)
23.16	3.8405	3.2	(1,0,3)
23.57	3.7751	7.3	(1,-1,0)
25.39	3.5085	21.6	(0,1,-3)
25.51	3.4913	4.2	(1,0,-3)
26.42	3.3736	1.0	(1,-1,2)
27.32	3.2649	100.0	(1,1,3)
27.71	3.2188	3.1	(0,1,4)
29.65	3.0135	77.3	(1,-1,3)
29.72	3.0063	72.7	(1,-1,-3)
30.28	2.9514	2.8	(0,1,-4)
31.21	2.8658	62.6	(1,1,-3)
33.12	2.7050	11.8	(0,2,0)
33.35	2.6867	1.8	(2,0,1)
33.38	2.6840	20.9	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.54466

eV/atom

Energy/atom

-7.46488

eV/atom

Energy above Hull

0.0882

eV/atom

Uncorrected Energy

-6.5571

eV/atom

Volume/atom

12.18

Å³

c/a Ratio

2.7983

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

53.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.120880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.472

Element Family

Metalloid-Nonmetal

Solute Fraction

0.528

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0389

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6377

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.251%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0899

smaller = more stable mixing

VEC

5.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9457

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.411

Family

F-rich Multi-Component

Matrix Element

F · 0.472

Related Tasks

Related computation task IDs (1)

aaadzmaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849545

Reference Citation

The crystal structure and related material properties of Mn12O7F17 were obtained from the Materials Project database (MP-ID: mp-849545, 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_Mn12O7F17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39463400
_cell_length_b   5.43547297
_cell_length_c   15.09591201
_cell_angle_alpha   84.56486768
_cell_angle_beta   84.40747039
_cell_angle_gamma   88.40084691
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn12O7F17
_chemical_formula_sum   'Mn12 O7 F17'
_cell_volume   438.48265767
_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  0.01307000  0.09313900  0.00103400  1.0
  Mn  Mn1  1  0.53743500  0.90543600  0.16294200  1.0
  Mn  Mn2  1  0.98062900  0.10360800  0.32758400  1.0
  Mn  Mn3  1  0.52321000  0.98370800  0.50845800  1.0
  Mn  Mn4  1  0.06203700  0.02123000  0.66277200  1.0
  Mn  Mn5  1  0.56822600  0.95460400  0.82768600  1.0
  Mn  Mn6  1  0.98597800  0.59000900  0.16832700  1.0
  Mn  Mn7  1  0.48572200  0.42342700  0.99604000  1.0
  Mn  Mn8  1  0.40589900  0.48881400  0.65697300  1.0
  Mn  Mn9  1  0.03640100  0.51945100  0.51040100  1.0
  Mn  Mn10  1  0.44170700  0.45767100  0.32609900  1.0
  Mn  Mn11  1  0.03825500  0.57649000  0.83887100  1.0
  O  O12  1  0.84375300  0.84585800  0.08535500  1.0
  O  O13  1  0.22155100  0.75369900  0.59872700  1.0
  O  O14  1  0.89242700  0.82097100  0.75849400  1.0
  O  O15  1  0.67059000  0.64082200  0.23402900  1.0
  O  O16  1  0.18061000  0.35778800  0.92903700  1.0
  O  O17  1  0.28777200  0.25128900  0.58585200  1.0
  O  O18  1  0.12978900  0.37324100  0.25823300  1.0
  F  F19  1  0.21040600  0.87386900  0.24431200  1.0
  F  F20  1  0.87247000  0.82646800  0.41272500  1.0
  F  F21  1  0.20392500  0.86627500  0.91710600  1.0
  F  F22  1  0.31620600  0.62017200  0.09862400  1.0
  F  F23  1  0.70585400  0.65906600  0.58005300  1.0
  F  F24  1  0.71563300  0.65245700  0.91285700  1.0
  F  F25  1  0.37657000  0.68817400  0.76624000  1.0
  F  F26  1  0.35978700  0.70250200  0.42546700  1.0
  F  F27  1  0.82124900  0.33797500  0.07426700  1.0
  F  F28  1  0.70182300  0.28980400  0.40922800  1.0
  F  F29  1  0.57525300  0.24232200  0.73060300  1.0
  F  F30  1  0.20823600  0.21637500  0.41600600  1.0
  F  F31  1  0.34113100  0.11163900  0.07847200  1.0
  F  F32  1  0.07597900  0.30649100  0.74891500  1.0
  F  F33  1  0.81965400  0.15957900  0.57183000  1.0
  F  F34  1  0.70913000  0.15599800  0.92220800  1.0
  F  F35  1  0.68163800  0.12957900  0.25417500  1.0

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