Mn8O13F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-889388 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-889388

Elements

Sites

Density

4.7170

g/cm³

Volume

248.00

Å³

Cell a

7.1479

Cell b

7.0895

Cell c

4.9975

α Angle

90.07

β Angle

90.15

γ Angle

101.68

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
25.45	3.4999	66.6	(2,0,0)
25.66	3.4713	55.6	(0,2,0)
26.09	3.4156	100.0	(2,-1,0)
26.25	3.3956	1.2	(1,-2,0)
30.85	2.8983	56.6	(2,1,0)
31.40	2.8487	1.6	(0,2,1)
31.87	2.8082	19.6	(1,-2,-1)
32.44	2.7598	20.8	(2,-2,0)
35.89	2.5021	15.7	(1,2,-1)
35.94	2.4987	25.9	(0,0,2)
37.20	2.4168	3.6	(2,-2,-1)
38.26	2.3524	33.0	(0,1,-2)
38.30	2.3498	32.3	(0,1,2)
40.12	2.2476	13.7	(2,2,0)
42.23	2.1400	27.0	(2,-3,0)
42.38	2.1327	9.6	(3,-1,1)
42.60	2.1223	1.5	(1,-3,1)
43.04	2.1014	1.6	(0,3,-1)
43.11	2.0986	1.4	(0,3,1)
44.49	2.0364	6.3	(2,0,-2)
44.62	2.0309	1.5	(2,0,2)
44.65	2.0297	10.2	(0,2,-2)
44.72	2.0263	11.2	(0,2,2)
44.99	2.0149	15.5	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.65441

eV/atom

Energy/atom

-6.62788

eV/atom

Energy above Hull

1.3826

eV/atom

Uncorrected Energy

-5.6420

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

0.6992

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.1501

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.109480

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

0.329

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (1)

aaabyprg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-889388

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-889388, 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_Mn8O13F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14792300
_cell_length_b   7.08952642
_cell_length_c   4.99747784
_cell_angle_alpha   90.06925744
_cell_angle_beta   90.14546730
_cell_angle_gamma   101.68209199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   248.00218452
_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  0.07196000  0.71061600  0.56378500  1.0
  Mn  Mn1  1  0.42708400  0.25915200  0.92905000  1.0
  Mn  Mn2  1  0.08065400  0.77500000  0.06177100  1.0
  Mn  Mn3  1  0.43423500  0.26326900  0.42157000  1.0
  Mn  Mn4  1  0.58332500  0.74274800  0.58388400  1.0
  Mn  Mn5  1  0.91748400  0.25910300  0.92253700  1.0
  Mn  Mn6  1  0.92270500  0.22648300  0.41823700  1.0
  Mn  Mn7  1  0.57118300  0.75938500  0.07499200  1.0
  O  O8  1  0.17309500  0.09428500  0.94013000  1.0
  O  O9  1  0.06086200  0.58199800  0.82478200  1.0
  O  O10  1  0.06291500  0.90394200  0.32465300  1.0
  O  O11  1  0.66723300  0.43709900  0.93921600  1.0
  O  O12  1  0.56158900  0.93437400  0.83336700  1.0
  O  O13  1  0.17420400  0.39900100  0.44119300  1.0
  O  O14  1  0.43700500  0.42390000  0.67310700  1.0
  O  O15  1  0.66637000  0.07014700  0.44399700  1.0
  O  O16  1  0.56092300  0.58199500  0.32840500  1.0
  O  O17  1  0.83368500  0.54867500  0.56191400  1.0
  O  O18  1  0.32652200  0.59054900  0.06162700  1.0
  O  O19  1  0.43913800  0.08900100  0.17333000  1.0
  O  O20  1  0.82765900  0.93517600  0.06713800  1.0
  F  F21  1  0.31446400  0.92448600  0.55947500  1.0
  F  F22  1  0.94083100  0.03352700  0.67640400  1.0
  F  F23  1  0.94487400  0.45608700  0.17543500  1.0

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