Fe10O11F9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780434 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe10O11F9

MP-ID

mp-780434

Elements

Sites

Density

4.3420

g/cm³

Volume

346.27

Å³

Cell a

4.7443

Cell b

4.7434

Cell c

15.3883

α Angle

90.06

β Angle

89.99

γ Angle

90.72

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
18.71	4.7439	2.2	(1,0,0)
26.41	3.3754	100.0	(1,-1,0)
26.74	3.3333	99.2	(1,1,0)
34.73	2.5830	27.3	(0,1,-5)
34.74	2.5822	27.1	(1,0,5)
34.75	2.5816	25.5	(1,0,-5)
34.76	2.5806	25.9	(0,1,5)
37.93	2.3720	7.5	(2,0,0)
37.94	2.3715	8.2	(0,2,0)
39.61	2.2752	9.2	(1,-1,5)
39.65	2.2732	10.0	(1,-1,-5)
39.86	2.2618	8.8	(1,1,-5)
39.88	2.2606	9.0	(1,1,5)
41.99	2.1518	1.1	(0,2,3)
42.39	2.1322	4.4	(2,-1,0)
42.40	2.1319	3.7	(1,-2,0)
42.84	2.1109	3.1	(2,1,0)
42.85	2.1107	2.4	(1,2,0)
44.50	2.0359	1.1	(1,2,-2)
44.51	2.0356	1.1	(2,1,2)
44.52	2.0351	1.2	(1,2,2)
48.46	1.8785	1.1	(2,0,-5)
52.17	1.7534	14.9	(1,-2,5)
52.17	1.7532	14.5	(2,-1,5)

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Energy Properties

Formation Energy/atom

-1.96085

eV/atom

Energy/atom

-7.17282

eV/atom

Energy above Hull

0.0942

eV/atom

Uncorrected Energy

-6.0303

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

3.2435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

49.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.141510

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

0.300

Family

O-rich Multi-Component

Matrix Element

O · 0.367

Related Tasks

Related computation task IDs (1)

aaaeauhm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780434

Reference Citation

The crystal structure and related material properties of Fe10O11F9 were obtained from the Materials Project database (MP-ID: mp-780434, 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   4.74427092
_cell_length_b   4.74339880
_cell_length_c   15.38824639
_cell_angle_alpha   90.05863556
_cell_angle_beta   89.98501257
_cell_angle_gamma   90.71818410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O11F9
_chemical_formula_sum   'Fe10 O11 F9'
_cell_volume   346.26922295
_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  0.98922200  0.98602200  0.00048100  1.0
  Fe  Fe1  1  0.03220900  0.02743200  0.19902800  1.0
  Fe  Fe2  1  0.98887500  0.94578500  0.39864600  1.0
  Fe  Fe3  1  0.04830000  0.00165100  0.60005900  1.0
  Fe  Fe4  1  0.04147400  0.00011000  0.80137500  1.0
  Fe  Fe5  1  0.52391400  0.45525000  0.09429700  1.0
  Fe  Fe6  1  0.48205900  0.51812800  0.50005500  1.0
  Fe  Fe7  1  0.47548700  0.52716400  0.29670700  1.0
  Fe  Fe8  1  0.45972800  0.49707800  0.70295500  1.0
  Fe  Fe9  1  0.46537700  0.51364800  0.90741600  1.0
  O  O10  1  0.18500000  0.81175600  0.29661000  1.0
  O  O11  1  0.18839600  0.80322700  0.49895000  1.0
  O  O12  1  0.20286400  0.81799700  0.70102700  1.0
  O  O13  1  0.18435700  0.81264500  0.90229900  1.0
  O  O14  1  0.29748800  0.28965400  0.00129100  1.0
  O  O15  1  0.32463800  0.31199600  0.19795700  1.0
  O  O16  1  0.31373900  0.31751000  0.59916300  1.0
  O  O17  1  0.30269100  0.31728900  0.80334000  1.0
  O  O18  1  0.69144700  0.68473000  0.00158900  1.0
  O  O19  1  0.67332100  0.68098000  0.39816300  1.0
  O  O20  1  0.82311000  0.17732800  0.10161000  1.0
  F  F21  1  0.20917500  0.79273100  0.10231800  1.0
  F  F22  1  0.28690500  0.29772600  0.39832200  1.0
  F  F23  1  0.70898000  0.69847100  0.19917700  1.0
  F  F24  1  0.70147500  0.70754700  0.60086700  1.0
  F  F25  1  0.69603200  0.70809900  0.79992500  1.0
  F  F26  1  0.80021100  0.19443700  0.49863700  1.0
  F  F27  1  0.79985900  0.19778900  0.30057000  1.0
  F  F28  1  0.79605300  0.19784000  0.89745200  1.0
  F  F29  1  0.80761200  0.20797800  0.69971200  1.0

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