Mn12O7F17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850520 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn12O7F17

MP-ID

mp-850520

Elements

Sites

Density

4.1148

g/cm³

Volume

441.58

Å³

Cell a

4.7943

Cell b

5.8073

Cell c

15.8619

α Angle

90.52

β Angle

90.22

γ Angle

90.56

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
11.16	7.9306	1.1	(0,0,2)
23.96	3.7147	92.1	(1,-1,0)
24.19	3.6794	92.2	(1,1,0)
29.35	3.0434	90.3	(1,-1,3)
29.42	3.0356	95.6	(1,-1,-3)
29.45	3.0325	89.9	(1,1,-3)
29.70	3.0077	100.0	(1,1,3)
30.80	2.9034	13.3	(0,2,0)
33.91	2.6435	36.5	(0,0,6)
35.13	2.5547	35.8	(0,2,-3)
35.41	2.5352	27.9	(0,2,3)
36.43	2.4661	1.7	(1,-2,1)
37.52	2.3970	8.7	(2,0,0)
37.75	2.3832	1.2	(1,-2,2)
38.84	2.3188	20.0	(1,0,-6)
38.97	2.3110	19.4	(1,0,6)
39.88	2.2608	20.3	(1,-2,3)
40.06	2.2509	21.6	(1,-2,-3)
40.11	2.2484	21.6	(1,2,-3)
40.42	2.2316	17.2	(1,2,3)
40.99	2.2018	1.1	(2,-1,-1)
41.89	2.1566	18.2	(1,-1,6)
41.91	2.1559	17.8	(1,1,-6)
42.00	2.1511	9.0	(1,-1,-6)

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Energy Properties

Formation Energy/atom

-2.55284

eV/atom

Energy/atom

-7.47305

eV/atom

Energy above Hull

0.0800

eV/atom

Uncorrected Energy

-6.5653

eV/atom

Volume/atom

12.27

Å³

c/a Ratio

3.3085

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

53.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.120030

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

0.416

Family

F-rich Multi-Component

Matrix Element

F · 0.472

Related Tasks

Related computation task IDs (1)

aaadzqzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850520

Reference Citation

The crystal structure and related material properties of Mn12O7F17 were obtained from the Materials Project database (MP-ID: mp-850520, 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   4.79426500
_cell_length_b   5.80726100
_cell_length_c   15.86193875
_cell_angle_alpha   90.51606209
_cell_angle_beta   90.22276576
_cell_angle_gamma   90.55556632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn12O7F17
_chemical_formula_sum   'Mn12 O7 F17'
_cell_volume   441.57876876
_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  0.00698500  0.16473900  0.59198900  1.0
  Mn  Mn1  1  0.97151900  0.86101700  0.75742500  1.0
  Mn  Mn2  1  0.01436600  0.16341800  0.91920800  1.0
  Mn  Mn3  1  0.95218000  0.17189300  0.25131500  1.0
  Mn  Mn4  1  0.97133900  0.84033200  0.40950600  1.0
  Mn  Mn5  1  0.00544600  0.83429800  0.08343000  1.0
  Mn  Mn6  1  0.52389800  0.33522800  0.41204300  1.0
  Mn  Mn7  1  0.48697000  0.34395900  0.08111200  1.0
  Mn  Mn8  1  0.50919600  0.32844600  0.73999400  1.0
  Mn  Mn9  1  0.50487300  0.65610100  0.91234100  1.0
  Mn  Mn10  1  0.48025400  0.64966800  0.58397600  1.0
  Mn  Mn11  1  0.51622500  0.63570200  0.25339100  1.0
  O  O12  1  0.78571800  0.11714400  0.69636300  1.0
  O  O13  1  0.77187200  0.11027500  0.35687500  1.0
  O  O14  1  0.79252500  0.89397200  0.86564900  1.0
  O  O15  1  0.71476700  0.60071600  0.35781300  1.0
  O  O16  1  0.70199800  0.38662200  0.19401400  1.0
  O  O17  1  0.27739800  0.38702400  0.97061700  1.0
  O  O18  1  0.29092200  0.36689600  0.63848200  1.0
  F  F19  1  0.78068500  0.11950300  0.02611900  1.0
  F  F20  1  0.77046300  0.89954100  0.53170300  1.0
  F  F21  1  0.75401800  0.88806100  0.18994600  1.0
  F  F22  1  0.73574900  0.38739300  0.85007800  1.0
  F  F23  1  0.73878900  0.61768700  0.69168900  1.0
  F  F24  1  0.74691000  0.39666300  0.52631100  1.0
  F  F25  1  0.73200100  0.60683200  0.02487800  1.0
  F  F26  1  0.27041000  0.61341400  0.79893300  1.0
  F  F27  1  0.26012100  0.61229200  0.46788100  1.0
  F  F28  1  0.28128700  0.62470100  0.14669700  1.0
  F  F29  1  0.24574400  0.37726800  0.30901000  1.0
  F  F30  1  0.24925200  0.11987500  0.81332800  1.0
  F  F31  1  0.23874600  0.11234200  0.47620200  1.0
  F  F32  1  0.21974300  0.87189200  0.65073200  1.0
  F  F33  1  0.26006100  0.89460400  0.97753200  1.0
  F  F34  1  0.19940600  0.13515800  0.14495300  1.0
  F  F35  1  0.23816300  0.87532500  0.29846500  1.0

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