Mn12O17F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778188 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn12O17F7

MP-ID

mp-778188

Elements

Sites

Density

4.6236

g/cm³

Volume

382.22

Å³

Cell a

4.5435

Cell b

5.5734

Cell c

15.0953

α Angle

90.15

β Angle

90.82

γ Angle

90.23

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
15.90	5.5734	3.0	(0,1,0)
19.54	4.5430	1.3	(1,0,0)
25.24	3.5285	100.0	(1,-1,0)
25.34	3.5143	97.1	(1,1,0)
30.81	2.9018	89.9	(1,-1,-3)
30.85	2.8986	94.2	(1,1,-3)
31.10	2.8761	80.8	(1,-1,3)
31.23	2.8638	75.2	(1,1,3)
32.12	2.7867	6.5	(0,2,0)
35.69	2.5156	36.4	(0,0,6)
36.83	2.4405	37.6	(0,2,-3)
36.92	2.4349	36.1	(0,2,3)
37.80	2.3798	1.6	(1,-2,0)
37.95	2.3711	2.0	(1,2,0)
39.68	2.2715	11.6	(2,0,0)
40.75	2.2143	14.0	(1,0,-6)
41.27	2.1875	18.2	(1,0,6)
41.91	2.1556	13.4	(1,-2,-3)
41.96	2.1530	13.2	(1,2,-3)
42.09	2.1469	20.5	(1,-2,3)
42.30	2.1367	20.7	(1,2,3)
44.00	2.0581	12.8	(1,1,-6)
44.01	2.0576	15.7	(1,-1,-6)
44.43	2.0392	15.9	(1,-1,6)

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Energy Properties

Formation Energy/atom

-2.07023

eV/atom

Energy/atom

-7.83305

eV/atom

Energy above Hull

0.0860

eV/atom

Uncorrected Energy

-6.8628

eV/atom

Volume/atom

10.62

Å³

c/a Ratio

3.3224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

43.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.112510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

41.259%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9858

smaller = more stable mixing

VEC

5.194

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

0.412

Family

O-rich Multi-Component

Matrix Element

O · 0.472

Related Tasks

Related computation task IDs (1)

aaaealxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778188

Reference Citation

The crystal structure and related material properties of Mn12O17F7 were obtained from the Materials Project database (MP-ID: mp-778188, 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_Mn12O17F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54354500
_cell_length_b   5.57343027
_cell_length_c   15.09533410
_cell_angle_alpha   90.15206674
_cell_angle_beta   90.82413567
_cell_angle_gamma   90.23346318
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn12O17F7
_chemical_formula_sum   'Mn12 O17 F7'
_cell_volume   382.21700328
_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  0.97973200  0.83531800  0.41294400  1.0
  Mn  Mn1  1  0.97397300  0.16264600  0.24632400  1.0
  Mn  Mn2  1  0.98589800  0.83669900  0.07902800  1.0
  Mn  Mn3  1  0.97358400  0.83777800  0.74150700  1.0
  Mn  Mn4  1  0.97787000  0.16716400  0.57789700  1.0
  Mn  Mn5  1  0.99654700  0.15585600  0.90815900  1.0
  Mn  Mn6  1  0.50364500  0.64964800  0.91907900  1.0
  Mn  Mn7  1  0.50248200  0.63438200  0.58783100  1.0
  Mn  Mn8  1  0.50695300  0.63884700  0.25650800  1.0
  Mn  Mn9  1  0.49847400  0.36467500  0.09306100  1.0
  Mn  Mn10  1  0.50492300  0.36454600  0.42143800  1.0
  Mn  Mn11  1  0.50508100  0.36507800  0.75408100  1.0
  O  O12  1  0.76814300  0.88846500  0.30195000  1.0
  O  O13  1  0.76672400  0.88852500  0.63297400  1.0
  O  O14  1  0.78695400  0.88930900  0.96709100  1.0
  O  O15  1  0.77065900  0.11164900  0.13626400  1.0
  O  O16  1  0.77017100  0.11107500  0.46711700  1.0
  O  O17  1  0.76469100  0.11097100  0.79941000  1.0
  O  O18  1  0.72393000  0.59890600  0.48114100  1.0
  O  O19  1  0.72276700  0.60113800  0.14915800  1.0
  O  O20  1  0.72328000  0.40184000  0.31487800  1.0
  O  O21  1  0.72185500  0.40108200  0.64660900  1.0
  O  O22  1  0.72807400  0.59962200  0.81236300  1.0
  O  O23  1  0.27836900  0.61343000  0.02897200  1.0
  O  O24  1  0.27113800  0.38713000  0.19586200  1.0
  O  O25  1  0.27207100  0.61484400  0.36180200  1.0
  O  O26  1  0.27096000  0.38558300  0.52704100  1.0
  O  O27  1  0.28237100  0.37869100  0.86155300  1.0
  O  O28  1  0.26950500  0.61325300  0.69307800  1.0
  F  F29  1  0.74847500  0.38085100  0.98828100  1.0
  F  F30  1  0.24223300  0.87228100  0.19233500  1.0
  F  F31  1  0.24272000  0.87222400  0.52500300  1.0
  F  F32  1  0.24085400  0.12832900  0.35789400  1.0
  F  F33  1  0.25486600  0.12773500  0.02482300  1.0
  F  F34  1  0.23016800  0.88027000  0.84717200  1.0
  F  F35  1  0.23985700  0.13015900  0.68937000  1.0

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