Mn8O13F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779329 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-779329

Elements

Sites

Density

4.6821

g/cm³

Volume

249.85

Å³

Cell a

5.0052

Cell b

5.5366

Cell c

9.0174

α Angle

89.25

β Angle

89.50

γ Angle

89.68

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
25.31	3.5183	100.0	(0,1,2)
25.65	3.4735	93.1	(0,1,-2)
30.92	2.8922	80.2	(1,1,2)
31.22	2.8647	79.3	(1,-1,-2)
31.30	2.8579	85.1	(1,-1,2)
31.40	2.8493	76.0	(1,1,-2)
32.34	2.7680	4.6	(0,2,0)
35.88	2.5025	38.1	(2,0,0)
37.03	2.4279	37.2	(1,2,0)
37.20	2.4167	34.1	(1,-2,0)
38.54	2.3362	1.0	(1,-1,-3)
38.55	2.3352	1.0	(1,2,-1)
40.00	2.2541	11.3	(0,0,4)
41.10	2.1960	13.7	(2,0,2)
41.42	2.1801	13.9	(2,0,-2)
41.99	2.1517	15.2	(1,2,2)
42.30	2.1364	13.6	(1,-2,-2)
42.57	2.1237	14.7	(1,2,-2)
42.57	2.1235	13.7	(1,-2,2)
44.20	2.0491	17.2	(2,1,2)
44.56	2.0335	12.4	(2,-1,2)
44.65	2.0296	15.1	(2,-1,-2)
44.70	2.0274	15.2	(2,1,-2)
48.14	1.8901	1.2	(1,-2,-3)

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Energy Properties

Formation Energy/atom

-1.95168

eV/atom

Energy/atom

-7.92515

eV/atom

Energy above Hull

0.0853

eV/atom

Uncorrected Energy

-6.9393

eV/atom

Volume/atom

10.41

Å³

c/a Ratio

1.8016

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9972

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.108050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9582

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9667

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.235%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9543

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8722

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.472

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (3)

aaabzlso aaadrvqp aaadxbri

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779329

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-779329, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mn8O13F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00523500
_cell_length_b   5.53659155
_cell_length_c   9.01737751
_cell_angle_alpha   89.24659342
_cell_angle_beta   89.50422848
_cell_angle_gamma   89.68149021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   249.85437796
_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  0.74943400  0.17094900  0.00524900  1.0
  Mn  Mn1  1  0.26519400  0.86018800  0.00549900  1.0
  Mn  Mn2  1  0.26291900  0.35587900  0.24727900  1.0
  Mn  Mn3  1  0.74710400  0.66498200  0.24749500  1.0
  Mn  Mn4  1  0.24762000  0.85081200  0.49931500  1.0
  Mn  Mn5  1  0.74688000  0.11643300  0.49943700  1.0
  Mn  Mn6  1  0.23325300  0.35384800  0.75542000  1.0
  Mn  Mn7  1  0.74624900  0.65259300  0.74641800  1.0
  O  O8  1  0.08496700  0.11908900  0.11660900  1.0
  O  O9  1  0.58569600  0.89711300  0.11116800  1.0
  O  O10  1  0.58815200  0.39769400  0.13747500  1.0
  O  O11  1  0.08367900  0.61743800  0.13687900  1.0
  O  O12  1  0.42433800  0.61076000  0.36766900  1.0
  O  O13  1  0.42444100  0.10543800  0.38321200  1.0
  O  O14  1  0.92486300  0.88558700  0.38529400  1.0
  O  O15  1  0.06814900  0.10143000  0.61654900  1.0
  O  O16  1  0.56974800  0.88100600  0.61319000  1.0
  O  O17  1  0.07504300  0.60510200  0.62923500  1.0
  O  O18  1  0.91225000  0.39313200  0.86381100  1.0
  O  O19  1  0.41613200  0.61343600  0.86240300  1.0
  O  O20  1  0.42475600  0.11725100  0.88478300  1.0
  F  F21  1  0.91785000  0.37270300  0.37408000  1.0
  F  F22  1  0.56746000  0.36084800  0.62494200  1.0
  F  F23  1  0.93382200  0.89628800  0.88658900  1.0

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