Mn8O13F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850877 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-850877

Elements

Sites

Density

4.6723

g/cm³

Volume

250.38

Å³

Cell a

4.5200

Cell b

5.0012

Cell c

11.0772

α Angle

89.95

β Angle

89.26

γ Angle

89.66

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
25.27	3.5240	100.0	(1,0,2)
25.60	3.4795	95.8	(1,0,-2)
30.97	2.8876	84.2	(1,1,2)
31.08	2.8776	1.0	(1,0,3)
31.12	2.8738	84.4	(1,-1,2)
31.26	2.8617	89.0	(1,1,-2)
31.38	2.8508	79.7	(1,-1,-2)
32.33	2.7691	5.5	(0,0,4)
35.91	2.5006	39.0	(0,2,0)
37.10	2.4233	37.2	(0,1,4)
37.12	2.4217	36.6	(0,1,-4)
39.89	2.2598	11.4	(2,0,0)
41.15	2.1935	14.9	(1,2,0)
41.37	2.1826	15.8	(1,-2,0)
42.06	2.1484	14.8	(1,1,4)
42.19	2.1422	15.5	(1,-1,4)
42.50	2.1271	14.2	(1,1,-4)
42.58	2.1232	15.5	(1,-1,-4)
44.31	2.0442	16.9	(1,2,2)
44.53	2.0345	12.8	(1,2,-2)
44.54	2.0344	14.9	(1,-2,2)
44.71	2.0267	15.0	(1,-2,-2)
46.99	1.9337	1.0	(2,-1,2)
49.07	1.8566	3.5	(0,2,4)

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Energy Properties

Formation Energy/atom

-1.94786

eV/atom

Energy/atom

-7.92133

eV/atom

Energy above Hull

0.0892

eV/atom

Uncorrected Energy

-6.9355

eV/atom

Volume/atom

10.43

Å³

c/a Ratio

2.4507

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.0006

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.107840

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

0.469

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (1)

aaaecviy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850877

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-850877, 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   4.51999000
_cell_length_b   5.00121105
_cell_length_c   11.07718333
_cell_angle_alpha   89.95180707
_cell_angle_beta   89.25791369
_cell_angle_gamma   89.66195460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   250.37899133
_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  0.96938800  0.24413900  0.57580900  1.0
  Mn  Mn1  1  0.98951000  0.74337800  0.91819700  1.0
  Mn  Mn2  1  0.99470200  0.76238500  0.42601100  1.0
  Mn  Mn3  1  0.99941500  0.26421000  0.07533500  1.0
  Mn  Mn4  1  0.51796200  0.73882300  0.18306900  1.0
  Mn  Mn5  1  0.50357100  0.24111600  0.83454100  1.0
  Mn  Mn6  1  0.49807500  0.76103200  0.67607400  1.0
  Mn  Mn7  1  0.51427900  0.23947600  0.31626300  1.0
  O  O8  1  0.77796800  0.07522000  0.94780800  1.0
  O  O9  1  0.76122000  0.58254800  0.55399700  1.0
  O  O10  1  0.76522600  0.08376600  0.43945800  1.0
  O  O11  1  0.77153100  0.58219700  0.05766400  1.0
  O  O12  1  0.71809700  0.57377000  0.80329100  1.0
  O  O13  1  0.71345400  0.07933100  0.69710000  1.0
  O  O14  1  0.74150400  0.57241300  0.30458500  1.0
  O  O15  1  0.74368800  0.07287900  0.19447700  1.0
  O  O16  1  0.26326600  0.92250300  0.80644600  1.0
  O  O17  1  0.27705500  0.92036200  0.30515500  1.0
  O  O18  1  0.28117600  0.42124200  0.19439800  1.0
  O  O19  1  0.22879000  0.42396700  0.94459700  1.0
  O  O20  1  0.21908100  0.92818600  0.55545200  1.0
  F  F21  1  0.25472000  0.42542100  0.68916200  1.0
  F  F22  1  0.24640400  0.42046000  0.43887300  1.0
  F  F23  1  0.24991900  0.92117400  0.06223800  1.0

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