Fe10O11F9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780793 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe10O11F9

MP-ID

mp-780793

Elements

Sites

Density

4.3799

g/cm³

Volume

343.27

Å³

Cell a

4.7056

Cell b

4.7077

Cell c

15.4968

α Angle

89.84

β Angle

89.72

γ Angle

89.45

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
18.85	4.7074	3.6	(0,1,0)
26.66	3.3439	100.0	(1,1,0)
26.92	3.3122	97.7	(1,-1,0)
34.58	2.5941	27.1	(1,0,5)
34.61	2.5919	26.5	(0,1,5)
34.70	2.5854	26.2	(0,1,-5)
34.74	2.5825	27.6	(1,0,-5)
38.24	2.3537	7.3	(0,2,0)
38.26	2.3527	9.2	(2,0,0)
39.54	2.2792	9.0	(1,1,5)
39.76	2.2670	8.7	(1,1,-5)
39.80	2.2648	9.4	(1,-1,5)
39.86	2.2614	9.3	(1,-1,-5)
42.79	2.1131	4.8	(1,2,0)
42.81	2.1126	3.5	(2,1,0)
43.14	2.0971	5.5	(1,-2,0)
43.15	2.0965	4.2	(2,-1,0)
48.50	1.8769	1.7	(0,2,5)
48.64	1.8720	1.8	(0,2,-5)
52.27	1.7502	15.0	(2,1,5)
52.28	1.7497	14.1	(1,2,5)
52.53	1.7422	14.7	(1,2,-5)
52.56	1.7411	16.0	(2,1,-5)
52.63	1.7391	14.4	(2,-1,5)

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Energy Properties

Formation Energy/atom

-1.95792

eV/atom

Energy/atom

-7.16989

eV/atom

Energy above Hull

0.0972

eV/atom

Uncorrected Energy

-6.0274

eV/atom

Volume/atom

11.44

Å³

c/a Ratio

3.2932

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

49.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.142750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.367

Element Family

Metalloid-Nonmetal

Solute Fraction

0.633

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1061

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.381%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9006

smaller = more stable mixing

VEC

5.633

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9970

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.298

Family

O-rich Multi-Component

Matrix Element

O · 0.367

Related Tasks

Related computation task IDs (1)

aaaeancg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780793

Reference Citation

The crystal structure and related material properties of Fe10O11F9 were obtained from the Materials Project database (MP-ID: mp-780793, 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_Fe10O11F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70563600
_cell_length_b   4.70765193
_cell_length_c   15.49676817
_cell_angle_alpha   89.84044381
_cell_angle_beta   89.71922428
_cell_angle_gamma   89.45376728
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O11F9
_chemical_formula_sum   'Fe10 O11 F9'
_cell_volume   343.27109209
_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
  Fe  Fe0  1  0.99253100  0.96883100  0.99356400  1.0
  Fe  Fe1  1  0.01658000  0.99288200  0.80556500  1.0
  Fe  Fe2  1  0.02611900  0.98436500  0.60237000  1.0
  Fe  Fe3  1  0.99861700  0.96031600  0.40119600  1.0
  Fe  Fe4  1  0.00566100  0.96015800  0.19798700  1.0
  Fe  Fe5  1  0.52027800  0.49879000  0.90344800  1.0
  Fe  Fe6  1  0.49640600  0.52588300  0.50488800  1.0
  Fe  Fe7  1  0.48268700  0.52035500  0.68977200  1.0
  Fe  Fe8  1  0.50628900  0.54019000  0.30227300  1.0
  Fe  Fe9  1  0.50069100  0.54022300  0.10095100  1.0
  O  O10  1  0.20870300  0.79214200  0.89737500  1.0
  O  O11  1  0.19477400  0.81650100  0.70483400  1.0
  O  O12  1  0.19185600  0.80827800  0.50106800  1.0
  O  O13  1  0.18556700  0.80302200  0.30025600  1.0
  O  O14  1  0.18555700  0.80523300  0.09638000  1.0
  O  O15  1  0.69211300  0.68553100  0.99884800  1.0
  O  O16  1  0.70330900  0.70615600  0.60094100  1.0
  O  O17  1  0.68658000  0.69365800  0.40334600  1.0
  O  O18  1  0.68754900  0.69786700  0.20018600  1.0
  O  O19  1  0.30394200  0.30553000  0.59908000  1.0
  O  O20  1  0.80878500  0.19156100  0.89708700  1.0
  F  F21  1  0.69681400  0.69087300  0.79722300  1.0
  F  F22  1  0.30285600  0.29760300  0.00079900  1.0
  F  F23  1  0.31616200  0.31267600  0.79886900  1.0
  F  F24  1  0.29721700  0.30081600  0.39955900  1.0
  F  F25  1  0.29598200  0.30226700  0.19850200  1.0
  F  F26  1  0.80352200  0.19854100  0.49919000  1.0
  F  F27  1  0.80306600  0.20467200  0.70471500  1.0
  F  F28  1  0.79446400  0.19715100  0.09905100  1.0
  F  F29  1  0.79532400  0.19793300  0.30068000  1.0

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