Mn8O13F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780875 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn8O13F3

MP-ID

mp-780875

Elements

Sites

Density

4.6855

g/cm³

Volume

249.67

Å³

Cell a

4.5175

Cell b

5.5527

Cell c

9.9630

α Angle

89.66

β Angle

89.58

γ Angle

87.50

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
24.88	3.5781	100.0	(1,1,0)
25.99	3.4284	84.8	(1,-1,0)
30.63	2.9189	83.2	(1,1,2)
30.90	2.8935	73.0	(1,1,-2)
31.65	2.8266	80.4	(1,-1,2)
31.71	2.8217	80.5	(1,-1,-2)
32.27	2.7737	5.2	(0,2,0)
36.06	2.4907	36.2	(0,0,4)
37.01	2.4292	36.9	(0,2,2)
37.19	2.4175	34.5	(0,2,-2)
38.34	2.3475	1.4	(1,2,1)
38.50	2.3382	1.6	(1,2,-1)
39.95	2.2566	10.4	(2,0,0)
41.28	2.1872	13.4	(1,0,4)
41.48	2.1772	14.3	(1,2,2)
41.54	2.1741	13.5	(1,0,-4)
41.77	2.1624	14.2	(1,2,-2)
43.02	2.1028	14.9	(1,-2,-2)
43.05	2.1010	13.1	(1,-2,2)
43.68	2.0725	2.5	(2,1,-1)
44.11	2.0531	16.0	(1,1,4)
44.51	2.0354	18.0	(1,1,-4)
44.95	2.0168	12.5	(1,-1,4)
45.03	2.0133	11.0	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-1.95126

eV/atom

Energy/atom

-7.92473

eV/atom

Energy above Hull

0.0858

eV/atom

Uncorrected Energy

-6.9389

eV/atom

Volume/atom

10.40

Å³

c/a Ratio

2.2054

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9937

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.108120

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 (2)

aaabzmmk aaadxbkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780875

Reference Citation

The crystal structure and related material properties of Mn8O13F3 were obtained from the Materials Project database (MP-ID: mp-780875, 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   4.51754200
_cell_length_b   5.55272262
_cell_length_c   9.96303543
_cell_angle_alpha   89.65844756
_cell_angle_beta   89.58086961
_cell_angle_gamma   87.49677094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn8O13F3
_chemical_formula_sum   'Mn8 O13 F3'
_cell_volume   249.67018876
_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  0.98466600  0.83885900  0.62825700  1.0
  Mn  Mn1  1  0.99608000  0.14619900  0.36894500  1.0
  Mn  Mn2  1  0.01967900  0.86211900  0.12347700  1.0
  Mn  Mn3  1  0.97888900  0.13668500  0.87540600  1.0
  Mn  Mn4  1  0.50226900  0.66096800  0.88128000  1.0
  Mn  Mn5  1  0.49393600  0.64908400  0.37938200  1.0
  Mn  Mn6  1  0.48691200  0.33871100  0.12193800  1.0
  Mn  Mn7  1  0.52286200  0.36006000  0.62338700  1.0
  O  O8  1  0.77252400  0.88932100  0.46038700  1.0
  O  O9  1  0.77329100  0.89509100  0.96656700  1.0
  O  O10  1  0.77462300  0.11331400  0.21026400  1.0
  O  O11  1  0.76098800  0.11228600  0.70963600  1.0
  O  O12  1  0.74392000  0.39309600  0.46003400  1.0
  O  O13  1  0.72507200  0.60829000  0.71372400  1.0
  O  O14  1  0.72513500  0.38252000  0.96033300  1.0
  O  O15  1  0.26514800  0.61612400  0.04106200  1.0
  O  O16  1  0.27344900  0.38798800  0.29003100  1.0
  O  O17  1  0.27116000  0.61068400  0.54067800  1.0
  O  O18  1  0.24354800  0.89150200  0.28877700  1.0
  O  O19  1  0.22554600  0.10426700  0.03333400  1.0
  O  O20  1  0.22112900  0.88383700  0.78830000  1.0
  F  F21  1  0.74575500  0.62579000  0.21146500  1.0
  F  F22  1  0.25278800  0.37265100  0.78519000  1.0
  F  F23  1  0.24062800  0.12055500  0.53814800  1.0

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