Fe10O9F11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849306 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Fe10O9F11

MP-ID

mp-849306

Elements

Sites

Density

4.3004

g/cm³

Volume

351.93

Å³

Cell a

15.5670

Cell b

4.7471

Cell c

4.7651

α Angle

88.07

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
18.70	4.7444	4.3	(0,1,0)
19.56	4.5383	1.4	(1,1,0)
26.06	3.4193	100.0	(0,1,1)
26.97	3.3058	95.8	(0,1,-1)
34.41	2.6060	54.7	(5,0,1)
34.46	2.6030	51.4	(5,1,0)
37.78	2.3812	8.9	(0,0,2)
37.93	2.3722	6.4	(0,2,0)
39.13	2.3021	19.1	(5,1,1)
39.77	2.2665	18.9	(5,1,-1)
41.87	2.1576	3.9	(0,1,2)
41.97	2.1525	5.5	(0,2,1)
42.39	2.1323	1.2	(1,2,1)
43.07	2.1000	4.2	(0,1,-2)
43.18	2.0953	5.8	(0,2,-1)
48.23	1.8869	3.9	(5,2,0)
51.53	1.7734	32.5	(5,1,2)
51.62	1.7706	28.9	(5,2,1)
52.57	1.7410	28.7	(5,1,-2)
52.65	1.7383	25.7	(5,2,-1)
53.61	1.7097	17.5	(0,2,2)
55.60	1.6529	15.7	(0,2,-2)
58.35	1.5815	2.3	(0,3,0)
59.37	1.5567	18.2	(10,0,0)

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Energy Properties

Formation Energy/atom

-2.06336

eV/atom

Energy/atom

-7.07310

eV/atom

Energy above Hull

0.1085

eV/atom

Uncorrected Energy

-5.9456

eV/atom

Volume/atom

11.73

Å³

c/a Ratio

0.3061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

49.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.139230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 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

43.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9253

smaller = more stable mixing

VEC

5.700

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

0.290

Family

F-rich Multi-Component

Matrix Element

F · 0.367

Related Tasks

Related computation task IDs (1)

aaaeaucs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849306

Reference Citation

The crystal structure and related material properties of Fe10O9F11 were obtained from the Materials Project database (MP-ID: mp-849306, 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_Fe10O9F11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.56703400
_cell_length_b   4.74708700
_cell_length_c   4.76514150
_cell_angle_alpha   88.06631552
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O9F11
_chemical_formula_sum   'Fe10 O9 F11'
_cell_volume   351.93421262
_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  0.00000000  0.00983400  0.99053500  1.0
  Fe  Fe1  1  0.20636600  0.97302600  0.01301300  1.0
  Fe  Fe2  1  0.40032000  0.95761200  0.98882600  1.0
  Fe  Fe3  1  0.59968000  0.95761200  0.98882600  1.0
  Fe  Fe4  1  0.79363400  0.97302600  0.01301300  1.0
  Fe  Fe5  1  0.09430900  0.50997300  0.48589900  1.0
  Fe  Fe6  1  0.50000000  0.54087100  0.49337600  1.0
  Fe  Fe7  1  0.29798100  0.54493200  0.50114500  1.0
  Fe  Fe8  1  0.70201900  0.54493200  0.50114500  1.0
  Fe  Fe9  1  0.90569100  0.50997300  0.48589900  1.0
  O  O10  1  0.30055800  0.80465600  0.80532800  1.0
  O  O11  1  0.50000000  0.80190100  0.80342500  1.0
  O  O12  1  0.69944200  0.80465600  0.80532800  1.0
  O  O13  1  0.00000000  0.70740300  0.28994600  1.0
  O  O14  1  0.19482900  0.68619300  0.31541500  1.0
  O  O15  1  0.39904500  0.69337800  0.30800600  1.0
  O  O16  1  0.60095500  0.69337800  0.30800600  1.0
  O  O17  1  0.80517100  0.68619300  0.31541500  1.0
  O  O18  1  0.00000000  0.30306400  0.69321900  1.0
  F  F19  1  0.09809700  0.80501700  0.80201600  1.0
  F  F20  1  0.90190300  0.80501700  0.80201600  1.0
  F  F21  1  0.19614700  0.29782600  0.70505300  1.0
  F  F22  1  0.39905100  0.30307300  0.69997000  1.0
  F  F23  1  0.60094900  0.30307300  0.69997000  1.0
  F  F24  1  0.80385300  0.29782600  0.70505300  1.0
  F  F25  1  0.09967700  0.19515800  0.19036700  1.0
  F  F26  1  0.50000000  0.19287300  0.19209200  1.0
  F  F27  1  0.30134900  0.20118200  0.20366500  1.0
  F  F28  1  0.90032300  0.19515800  0.19036700  1.0
  F  F29  1  0.69865100  0.20118200  0.20366500  1.0

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