Mn8O13F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-776958 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-776958

Elements

Sites

Density

4.7170

g/cm³

Volume

248.00

Å³

Cell a

4.9975

Cell b

7.0895

Cell c

7.1479

α Angle

101.68

β Angle

90.15

γ Angle

90.07

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
25.45	3.4999	100.0	(0,0,2)
25.66	3.4713	97.1	(0,2,0)
31.16	2.8706	86.5	(1,0,-2)
31.24	2.8630	87.5	(1,0,2)
31.35	2.8534	91.2	(1,-2,0)
31.40	2.8487	80.4	(1,2,0)
32.44	2.7598	5.5	(0,2,-2)
35.94	2.4987	35.2	(2,0,0)
37.20	2.4168	39.1	(1,2,-2)
37.23	2.4151	39.6	(1,-2,2)
38.21	2.3554	1.4	(2,0,-1)
40.12	2.2476	11.9	(0,2,2)
41.29	2.1867	12.3	(2,-1,-1)
41.39	2.1813	14.3	(2,1,1)
42.30	2.1365	16.2	(1,1,-3)
42.38	2.1327	17.1	(1,-1,3)
42.60	2.1223	14.1	(1,-3,1)
42.63	2.1209	16.5	(1,3,-1)
43.11	2.0986	1.0	(1,3,0)
44.49	2.0364	16.9	(2,0,-2)
44.62	2.0309	15.3	(2,0,2)
44.65	2.0297	12.1	(2,-2,0)
44.72	2.0263	14.7	(2,2,0)
46.14	1.9673	1.1	(1,3,-2)

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Energy Properties

Formation Energy/atom

-1.94986

eV/atom

Energy/atom

-7.92333

eV/atom

Energy above Hull

0.0872

eV/atom

Uncorrected Energy

-6.9375

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

1.4303

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.108880

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

0.471

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaadrwat aaadxbqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776958

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-776958, 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   4.99747800
_cell_length_b   7.08952718
_cell_length_c   7.14792327
_cell_angle_alpha   101.68208985
_cell_angle_beta   90.14546951
_cell_angle_gamma   90.06926061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   248.00223024
_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  0.71061600  0.07196000  0.43621500  1.0
  Mn  Mn1  1  0.25915200  0.42708400  0.07095000  1.0
  Mn  Mn2  1  0.77500000  0.08065400  0.93822900  1.0
  Mn  Mn3  1  0.26326900  0.43423500  0.57843000  1.0
  Mn  Mn4  1  0.74274800  0.58332500  0.41611600  1.0
  Mn  Mn5  1  0.25910200  0.91748400  0.07746300  1.0
  Mn  Mn6  1  0.22648300  0.92270500  0.58176300  1.0
  Mn  Mn7  1  0.75938500  0.57118300  0.92500800  1.0
  O  O8  1  0.09428500  0.17309500  0.05987000  1.0
  O  O9  1  0.58199800  0.06086200  0.17521800  1.0
  O  O10  1  0.90394200  0.06291500  0.67534700  1.0
  O  O11  1  0.43709900  0.66723300  0.06078400  1.0
  O  O12  1  0.93437400  0.56158900  0.16663300  1.0
  O  O13  1  0.39900100  0.17420500  0.55880700  1.0
  O  O14  1  0.42390000  0.43700500  0.32689300  1.0
  O  O15  1  0.07014700  0.66637000  0.55600300  1.0
  O  O16  1  0.58199500  0.56092300  0.67159500  1.0
  O  O17  1  0.54867500  0.83368500  0.43808600  1.0
  O  O18  1  0.59054900  0.32652200  0.93837300  1.0
  O  O19  1  0.08900100  0.43913800  0.82667000  1.0
  O  O20  1  0.93517600  0.82765900  0.93286200  1.0
  F  F21  1  0.92448600  0.31446400  0.44052500  1.0
  F  F22  1  0.03352700  0.94083100  0.32359600  1.0
  F  F23  1  0.45608700  0.94487400  0.82456500  1.0

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