Mn8O13F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780867 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-780867

Elements

Sites

Density

4.7209

g/cm³

Volume

247.80

Å³

Cell a

4.5039

Cell b

5.5264

Cell c

9.9626

α Angle

89.87

β Angle

89.69

γ Angle

87.86

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
25.05	3.5545	100.0	(1,1,0)
26.00	3.4267	83.0	(1,-1,0)
30.82	2.9010	80.1	(1,1,2)
30.99	2.8858	70.7	(1,1,-2)
31.65	2.8268	76.1	(1,-1,2)
31.74	2.8196	77.0	(1,-1,-2)
32.42	2.7613	4.5	(0,2,0)
36.06	2.4906	33.3	(0,0,4)
37.20	2.4172	36.6	(0,2,2)
37.27	2.4129	35.5	(0,2,-2)
40.07	2.2504	10.7	(2,0,0)
41.34	2.1841	12.2	(1,0,4)
41.53	2.1743	12.6	(1,0,-4)
41.79	2.1615	13.2	(1,2,2)
41.95	2.1537	15.9	(1,2,-2)
43.07	2.1004	12.9	(1,-2,2)
43.10	2.0989	14.2	(1,-2,-2)
44.29	2.0450	16.5	(1,1,4)
44.54	2.0344	18.7	(1,1,-4)
44.93	2.0173	11.8	(1,-1,4)
45.06	2.0121	10.0	(1,-1,-4)
49.22	1.8514	4.3	(0,2,4)
49.33	1.8475	2.8	(0,2,-4)
51.41	1.7772	2.3	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.94845

eV/atom

Energy/atom

-7.92192

eV/atom

Energy above Hull

0.0886

eV/atom

Uncorrected Energy

-6.9361

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

2.2120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9982

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.108950

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)

aaaefzjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780867

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-780867, 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   4.50394000
_cell_length_b   5.52638650
_cell_length_c   9.96264390
_cell_angle_alpha   89.86930820
_cell_angle_beta   89.69159783
_cell_angle_gamma   87.85910570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   247.79810271
_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  0.99118300  0.15585700  0.62251600  1.0
  Mn  Mn1  1  0.01704600  0.85727100  0.36561900  1.0
  Mn  Mn2  1  0.01475400  0.16525800  0.12673800  1.0
  Mn  Mn3  1  0.00783400  0.85527400  0.86909500  1.0
  Mn  Mn4  1  0.51375000  0.35630500  0.88421900  1.0
  Mn  Mn5  1  0.50439600  0.35791500  0.37729100  1.0
  Mn  Mn6  1  0.49183600  0.63869400  0.13021600  1.0
  Mn  Mn7  1  0.49518300  0.65238800  0.62619000  1.0
  O  O8  1  0.23409000  0.10864800  0.45772200  1.0
  O  O9  1  0.23206300  0.11188300  0.96109300  1.0
  O  O10  1  0.23755600  0.88589100  0.20781400  1.0
  O  O11  1  0.21928500  0.88606600  0.70806800  1.0
  O  O12  1  0.28011800  0.39593600  0.21519500  1.0
  O  O13  1  0.25768200  0.61010900  0.46048300  1.0
  O  O14  1  0.26518700  0.61093200  0.96384800  1.0
  O  O15  1  0.73344700  0.39050700  0.04096800  1.0
  O  O16  1  0.73364800  0.60964200  0.28830400  1.0
  O  O17  1  0.71793600  0.38444700  0.54136600  1.0
  O  O18  1  0.73260800  0.60970100  0.79108800  1.0
  O  O19  1  0.77152900  0.11404100  0.28606600  1.0
  O  O20  1  0.75755500  0.10905200  0.79023000  1.0
  F  F21  1  0.26504200  0.37923800  0.72601800  1.0
  F  F22  1  0.76028200  0.87561000  0.03657100  1.0
  F  F23  1  0.76599100  0.87933300  0.52328100  1.0

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