Mn8O13F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779298 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-779298

Elements

Sites

Density

4.7391

g/cm³

Volume

246.85

Å³

Cell a

4.4956

Cell b

4.9714

Cell c

11.0541

α Angle

89.55

β Angle

87.76

γ Angle

89.42

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
25.06	3.5533	100.0	(1,0,2)
26.05	3.4201	85.1	(1,0,-2)
30.75	2.9080	82.5	(1,1,2)
31.12	2.8737	70.7	(1,-1,2)
31.71	2.8215	79.2	(1,1,-2)
31.80	2.8138	79.6	(1,-1,-2)
32.42	2.7613	4.8	(0,0,4)
36.01	2.4940	1.2	(1,-1,3)
36.14	2.4855	36.2	(0,2,0)
37.13	2.4215	36.4	(0,1,4)
37.37	2.4064	33.0	(0,1,-4)
40.15	2.2460	10.6	(2,0,0)
41.34	2.1839	13.1	(1,2,0)
41.68	2.1671	14.4	(1,1,4)
41.70	2.1658	13.4	(1,-2,0)
42.08	2.1475	13.5	(1,-1,4)
43.13	2.0976	14.5	(1,-1,-4)
43.16	2.0959	13.1	(1,1,-4)
44.21	2.0488	16.3	(1,2,2)
44.76	2.0248	17.5	(1,-2,2)
44.94	2.0170	1.2	(2,-1,1)
45.03	2.0134	11.9	(1,2,-2)
45.16	2.0079	11.2	(1,-2,-2)
46.54	1.9515	1.1	(2,0,3)

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Energy Properties

Formation Energy/atom

-1.95105

eV/atom

Energy/atom

-7.92452

eV/atom

Energy above Hull

0.0860

eV/atom

Uncorrected Energy

-6.9387

eV/atom

Volume/atom

10.29

Å³

c/a Ratio

2.4589

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.109380

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

0.472

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (1)

aaaefigu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779298

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-779298, 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   4.49561100
_cell_length_b   4.97141401
_cell_length_c   11.05410150
_cell_angle_alpha   89.55388368
_cell_angle_beta   87.76097085
_cell_angle_gamma   89.41852835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   246.84604155
_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  0.01768900  0.24689200  0.43344500  1.0
  Mn  Mn1  1  0.01196800  0.74414000  0.08352400  1.0
  Mn  Mn2  1  0.98173400  0.75144900  0.56540900  1.0
  Mn  Mn3  1  0.00951400  0.26548000  0.92600000  1.0
  Mn  Mn4  1  0.49739700  0.74622300  0.82652600  1.0
  Mn  Mn5  1  0.51051400  0.23518200  0.67768200  1.0
  Mn  Mn6  1  0.49120100  0.24462700  0.16743200  1.0
  Mn  Mn7  1  0.49358800  0.76294300  0.32476900  1.0
  O  O8  1  0.22828600  0.07739600  0.05437000  1.0
  O  O9  1  0.23304700  0.57950400  0.44393500  1.0
  O  O10  1  0.22842600  0.07036500  0.55575000  1.0
  O  O11  1  0.22618400  0.58265000  0.94420700  1.0
  O  O12  1  0.27613700  0.57837400  0.19514400  1.0
  O  O13  1  0.26907600  0.08620900  0.30725600  1.0
  O  O14  1  0.26366200  0.07901900  0.80554100  1.0
  O  O15  1  0.73263400  0.92336800  0.19467800  1.0
  O  O16  1  0.73025600  0.91256700  0.69221800  1.0
  O  O17  1  0.72522100  0.41606300  0.80482300  1.0
  O  O18  1  0.77379800  0.92813300  0.44382200  1.0
  O  O19  1  0.77027400  0.42745200  0.05642100  1.0
  O  O20  1  0.76224600  0.41955400  0.55440900  1.0
  F  F21  1  0.24810500  0.56742300  0.68379700  1.0
  F  F22  1  0.74558400  0.42147800  0.31141200  1.0
  F  F23  1  0.77346200  0.93350500  0.94743200  1.0

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