Fe10O11F9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-774395 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Fe10O11F9

MP-ID

mp-774395

Elements

Sites

Density

4.3468

g/cm³

Volume

345.89

Å³

Cell a

4.7590

Cell b

4.7590

Cell c

15.3083

α Angle

89.87

β Angle

89.87

γ Angle

93.91

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
18.69	4.7479	2.2	(1,0,0)
19.56	4.5379	1.0	(1,0,1)
25.61	3.4780	100.0	(1,-1,0)
27.46	3.2482	90.6	(1,1,0)
34.83	2.5759	47.8	(1,0,5)
34.86	2.5739	1.0	(1,-1,4)
34.91	2.5702	48.1	(1,0,-5)
37.90	2.3739	16.3	(2,0,0)
39.20	2.2981	17.6	(1,-1,5)
40.42	2.2316	7.3	(1,1,5)
40.56	2.2243	7.6	(1,1,-5)
41.35	2.1838	9.2	(2,-1,0)
41.78	2.1622	1.1	(2,-1,1)
43.78	2.0676	4.3	(2,1,0)
44.88	2.0195	1.3	(2,0,4)
45.48	1.9945	1.0	(2,1,-2)
51.37	1.7788	30.1	(2,-1,5)
51.42	1.7769	30.3	(2,-1,-5)
52.63	1.7390	16.2	(2,-2,0)
53.39	1.7160	24.2	(2,1,5)
53.56	1.7110	24.9	(2,1,-5)
56.68	1.6241	14.6	(2,2,0)
60.38	1.5331	7.6	(3,-1,0)
60.48	1.5308	15.8	(0,0,10)

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Energy Properties

Formation Energy/atom

-1.95348

eV/atom

Energy/atom

-7.16544

eV/atom

Energy above Hull

0.1016

eV/atom

Uncorrected Energy

-6.0229

eV/atom

Volume/atom

11.53

Å³

c/a Ratio

3.2167

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

0.141670

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

0.295

Family

O-rich Multi-Component

Matrix Element

O · 0.367

Related Tasks

Related computation task IDs (2)

aaabziww aaaeawet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774395

Reference Citation

The crystal structure and related material properties of Fe10O11F9 were obtained from the Materials Project database (MP-ID: mp-774395, 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   4.75896262
_cell_length_b   4.75896262
_cell_length_c   15.30827395
_cell_angle_alpha   89.87125468
_cell_angle_beta   89.87125468
_cell_angle_gamma   93.91251295
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O11F9
_chemical_formula_sum   'Fe10 O11 F9'
_cell_volume   345.88769535
_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  0.01427400  0.99626600  0.79445100  1.0
  Fe  Fe1  1  0.00003800  0.99996200  0.00000000  1.0
  Fe  Fe2  1  0.00373400  0.98572600  0.20554900  1.0
  Fe  Fe3  1  0.05144100  0.00562300  0.40113900  1.0
  Fe  Fe4  1  0.99437700  0.94855900  0.59886100  1.0
  Fe  Fe5  1  0.50485200  0.49681500  0.90131600  1.0
  Fe  Fe6  1  0.46190300  0.51659100  0.29198500  1.0
  Fe  Fe7  1  0.50318500  0.49514800  0.09868400  1.0
  Fe  Fe8  1  0.47574400  0.52425600  0.50000000  1.0
  Fe  Fe9  1  0.48340900  0.53809700  0.70801500  1.0
  O  O10  1  0.19487700  0.81321300  0.29887700  1.0
  O  O11  1  0.19531300  0.80468700  0.50000000  1.0
  O  O12  1  0.18678700  0.80512300  0.70112300  1.0
  O  O13  1  0.70055300  0.70250200  0.80765400  1.0
  O  O14  1  0.69801400  0.69286600  0.00011000  1.0
  O  O15  1  0.69322400  0.69421500  0.19428500  1.0
  O  O16  1  0.67768400  0.67841600  0.60136900  1.0
  O  O17  1  0.30578500  0.30677600  0.80571500  1.0
  O  O18  1  0.30713400  0.30198600  0.99989000  1.0
  O  O19  1  0.29749800  0.29944700  0.19234600  1.0
  O  O20  1  0.32158400  0.32231600  0.39863100  1.0
  F  F21  1  0.19610200  0.81011800  0.90257400  1.0
  F  F22  1  0.18988200  0.80389800  0.09742600  1.0
  F  F23  1  0.70571800  0.71167800  0.39782800  1.0
  F  F24  1  0.28832200  0.29428200  0.60217200  1.0
  F  F25  1  0.81329700  0.19208600  0.90161900  1.0
  F  F26  1  0.81105000  0.19625600  0.30074800  1.0
  F  F27  1  0.80791400  0.18670300  0.09838100  1.0
  F  F28  1  0.80374400  0.18895000  0.69925200  1.0
  F  F29  1  0.81256100  0.18743900  0.50000000  1.0

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