Mn8O13F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-781601 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-781601

Elements

Sites

Density

4.7583

g/cm³

Volume

245.85

Å³

Cell a

4.4914

Cell b

5.4987

Cell c

9.9561

α Angle

90.03

β Angle

90.06

γ Angle

90.93

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
25.40	3.5060	100.0	(1,-1,0)
25.82	3.4507	93.8	(1,1,0)
31.20	2.8670	86.6	(1,-1,-2)
31.21	2.8659	82.2	(1,-1,2)
31.53	2.8375	82.8	(1,1,-2)
31.56	2.8345	88.3	(1,1,2)
32.57	2.7490	5.0	(0,2,0)
36.09	2.4890	42.3	(0,0,4)
37.36	2.4070	36.2	(0,2,-2)
37.38	2.4059	36.8	(0,2,2)
40.16	2.2454	11.2	(2,0,0)
41.46	2.1780	15.7	(1,0,-4)
41.50	2.1761	15.0	(1,0,4)
42.36	2.1338	15.2	(1,-2,-2)
42.36	2.1337	15.6	(1,-2,2)
42.87	2.1095	15.2	(1,2,-2)
42.91	2.1079	14.2	(1,2,2)
44.28	2.0457	1.4	(2,-1,1)
44.64	2.0300	16.0	(1,-1,-4)
44.66	2.0292	16.8	(1,-1,4)
44.88	2.0198	16.2	(1,1,-4)
44.93	2.0176	12.8	(1,1,4)
49.38	1.8456	3.4	(0,2,-4)
49.41	1.8446	5.1	(0,2,4)

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Energy Properties

Formation Energy/atom

-1.94817

eV/atom

Energy/atom

-7.92164

eV/atom

Energy above Hull

0.0889

eV/atom

Uncorrected Energy

-6.9358

eV/atom

Volume/atom

10.24

Å³

c/a Ratio

2.2167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9896

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.109780

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

0.470

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (1)

aaadxbed

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781601

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-781601, 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   4.49138400
_cell_length_b   5.49872250
_cell_length_c   9.95609763
_cell_angle_alpha   90.03087883
_cell_angle_beta   90.05798581
_cell_angle_gamma   90.93010487
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   245.85193032
_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  0.99657700  0.16003400  0.37239500  1.0
  Mn  Mn1  1  0.00626400  0.85052300  0.62508000  1.0
  Mn  Mn2  1  0.00639200  0.16149900  0.87436700  1.0
  Mn  Mn3  1  0.98356000  0.86218700  0.12073300  1.0
  Mn  Mn4  1  0.50594100  0.33846100  0.12262600  1.0
  Mn  Mn5  1  0.50171600  0.35123800  0.62644300  1.0
  Mn  Mn6  1  0.47864400  0.63749200  0.87993600  1.0
  Mn  Mn7  1  0.53175300  0.63680600  0.37741900  1.0
  O  O8  1  0.77575300  0.11069600  0.53864600  1.0
  O  O9  1  0.76983800  0.11277800  0.03479500  1.0
  O  O10  1  0.77291100  0.88523800  0.29023900  1.0
  O  O11  1  0.72645900  0.39161400  0.79177700  1.0
  O  O12  1  0.74160600  0.60534300  0.53921300  1.0
  O  O13  1  0.73271700  0.38780900  0.28675700  1.0
  O  O14  1  0.71952100  0.61448000  0.04083800  1.0
  O  O15  1  0.26025500  0.38798900  0.96504200  1.0
  O  O16  1  0.27022900  0.60787400  0.71205200  1.0
  O  O17  1  0.27701500  0.39092500  0.46007200  1.0
  O  O18  1  0.23320100  0.11379100  0.71211400  1.0
  O  O19  1  0.21837100  0.88471600  0.95842200  1.0
  O  O20  1  0.22677700  0.11422400  0.20844000  1.0
  F  F21  1  0.73945400  0.88707100  0.79745400  1.0
  F  F22  1  0.26111700  0.62151800  0.21417700  1.0
  F  F23  1  0.26392900  0.88569500  0.45096200  1.0

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