Mn8O13F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850897 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-850897

Elements

Sites

Density

4.6778

g/cm³

Volume

250.08

Å³

Cell a

4.5170

Cell b

5.5414

Cell c

9.9930

α Angle

89.62

β Angle

89.88

γ Angle

89.00

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
25.22	3.5308	100.0	(1,1,0)
25.66	3.4712	94.6	(1,-1,0)
30.93	2.8913	83.5	(1,1,2)
31.10	2.8757	84.4	(1,1,-2)
31.34	2.8543	80.9	(1,-1,-2)
31.42	2.8472	88.6	(1,-1,2)
32.32	2.7702	5.7	(0,2,0)
35.95	2.4982	39.5	(0,0,4)
37.00	2.4295	38.0	(0,2,2)
37.22	2.4160	36.2	(1,1,-3)
38.84	2.3186	1.2	(1,2,1)
38.96	2.3117	1.3	(1,2,-1)
39.92	2.2582	11.3	(2,0,0)
41.26	2.1878	14.8	(1,0,4)
41.34	2.1842	15.8	(1,0,-4)
41.94	2.1542	15.2	(1,2,2)
42.17	2.1430	15.5	(1,2,-2)
42.54	2.1253	16.1	(1,-2,-2)
42.69	2.1179	13.6	(1,-2,2)
43.94	2.0606	1.4	(2,1,1)
44.02	2.0570	1.0	(2,1,-1)
44.30	2.0449	16.9	(1,1,4)
44.55	2.0339	14.7	(1,1,-4)
44.63	2.0302	15.7	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-1.94883

eV/atom

Energy/atom

-7.92231

eV/atom

Energy above Hull

0.0882

eV/atom

Uncorrected Energy

-6.9364

eV/atom

Volume/atom

10.42

Å³

c/a Ratio

2.2123

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9911

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.107930

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 (2)

aaadrxpy aaadxcwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850897

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-850897, 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   4.51698600
_cell_length_b   5.54137032
_cell_length_c   9.99298018
_cell_angle_alpha   89.62126158
_cell_angle_beta   89.88212851
_cell_angle_gamma   89.00395290
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   250.08348255
_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  0.02354200  0.16318300  0.61942400  1.0
  Mn  Mn1  1  0.01309700  0.85062000  0.36798900  1.0
  Mn  Mn2  1  0.98618400  0.14061700  0.11932200  1.0
  Mn  Mn3  1  0.00922700  0.84081700  0.87338600  1.0
  Mn  Mn4  1  0.48762300  0.36366800  0.88301200  1.0
  Mn  Mn5  1  0.51529800  0.35266900  0.38003300  1.0
  Mn  Mn6  1  0.51710700  0.66181700  0.12556900  1.0
  Mn  Mn7  1  0.48549600  0.64041000  0.63007500  1.0
  O  O8  1  0.23727700  0.10910800  0.45585900  1.0
  O  O9  1  0.22427800  0.11654300  0.95849700  1.0
  O  O10  1  0.23295800  0.88938700  0.20655800  1.0
  O  O11  1  0.22752200  0.88566000  0.70761700  1.0
  O  O12  1  0.26750000  0.60615700  0.46137500  1.0
  O  O13  1  0.27144800  0.39671300  0.71794800  1.0
  O  O14  1  0.27220300  0.61417100  0.96779600  1.0
  O  O15  1  0.72837900  0.38552300  0.04185400  1.0
  O  O16  1  0.73466400  0.61221100  0.29025100  1.0
  O  O17  1  0.72951200  0.38585900  0.54201500  1.0
  O  O18  1  0.72448300  0.61058200  0.79124200  1.0
  O  O19  1  0.76736400  0.10824100  0.28800100  1.0
  O  O20  1  0.77357400  0.89000000  0.03360900  1.0
  F  F21  1  0.26012400  0.37909400  0.21225800  1.0
  F  F22  1  0.75437800  0.12074700  0.78702900  1.0
  F  F23  1  0.75676200  0.87620100  0.53928300  1.0

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