Fe10O11F9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779774 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe10O11F9

MP-ID

mp-779774

Elements

Sites

Density

4.3635

g/cm³

Volume

344.57

Å³

Cell a

4.7277

Cell b

4.7388

Cell c

15.3836

α Angle

89.85

β Angle

89.67

γ Angle

88.84

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
19.62	4.5253	1.2	(1,0,1)
19.68	4.5110	1.1	(1,0,-1)
26.36	3.3805	100.0	(1,1,0)
26.91	3.3129	97.1	(1,-1,0)
34.70	2.5852	27.0	(1,0,5)
34.73	2.5834	27.6	(0,1,5)
34.81	2.5773	25.7	(0,1,-5)
34.89	2.5719	25.0	(1,0,-5)
37.98	2.3689	8.3	(0,2,0)
38.08	2.3633	7.2	(2,0,0)
39.49	2.2821	9.5	(1,1,5)
39.73	2.2687	9.8	(1,1,-5)
39.95	2.2568	8.6	(1,-1,5)
40.04	2.2520	8.6	(1,-1,-5)
42.33	2.1352	3.8	(1,2,0)
42.39	2.1321	3.8	(2,1,0)
42.78	2.1137	1.1	(2,1,1)
43.06	2.1009	2.2	(1,-2,0)
43.12	2.0980	2.2	(2,-1,0)
43.56	2.0776	1.1	(2,-1,-1)
52.01	1.7581	15.1	(1,2,5)
52.03	1.7576	14.4	(2,1,5)
52.27	1.7501	14.0	(1,2,-5)
52.36	1.7473	13.3	(2,1,-5)

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Energy Properties

Formation Energy/atom

-1.96295

eV/atom

Energy/atom

-7.17491

eV/atom

Energy above Hull

0.0922

eV/atom

Uncorrected Energy

-6.0324

eV/atom

Volume/atom

11.49

Å³

c/a Ratio

3.2540

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

0.142210

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

0.301

Family

O-rich Multi-Component

Matrix Element

O · 0.367

Related Tasks

Related computation task IDs (1)

aaaeatpa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779774

Reference Citation

The crystal structure and related material properties of Fe10O11F9 were obtained from the Materials Project database (MP-ID: mp-779774, 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   4.72765200
_cell_length_b   4.73878915
_cell_length_c   15.38357301
_cell_angle_alpha   89.84588231
_cell_angle_beta   89.67335406
_cell_angle_gamma   88.84180329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O11F9
_chemical_formula_sum   'Fe10 O11 F9'
_cell_volume   344.56635486
_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  0.97542300  0.03438800  0.99888700  1.0
  Fe  Fe1  1  0.01024300  0.99560800  0.80026400  1.0
  Fe  Fe2  1  0.98517500  0.04691300  0.60156400  1.0
  Fe  Fe3  1  0.04441400  0.99579800  0.40111900  1.0
  Fe  Fe4  1  0.04737700  0.99683000  0.19914900  1.0
  Fe  Fe5  1  0.54621400  0.52725500  0.89408400  1.0
  Fe  Fe6  1  0.47619400  0.48062100  0.50242600  1.0
  Fe  Fe7  1  0.48423900  0.46572500  0.70668100  1.0
  Fe  Fe8  1  0.46105700  0.50057200  0.29958700  1.0
  Fe  Fe9  1  0.47348200  0.47501500  0.09693900  1.0
  O  O10  1  0.18405200  0.18374100  0.70385200  1.0
  O  O11  1  0.18586700  0.19357000  0.50177900  1.0
  O  O12  1  0.20182400  0.18304000  0.30008000  1.0
  O  O13  1  0.18817600  0.18831500  0.09665100  1.0
  O  O14  1  0.31194800  0.69963100  0.80031700  1.0
  O  O15  1  0.31233800  0.68246600  0.40287800  1.0
  O  O16  1  0.31156500  0.68034500  0.19648300  1.0
  O  O17  1  0.68956700  0.32902600  0.99815100  1.0
  O  O18  1  0.71203600  0.29912300  0.80024600  1.0
  O  O19  1  0.67245400  0.31350700  0.60200800  1.0
  O  O20  1  0.82818600  0.82480300  0.89789700  1.0
  F  F21  1  0.20766700  0.21120000  0.90099100  1.0
  F  F22  1  0.30230600  0.71273800  0.99743300  1.0
  F  F23  1  0.28322000  0.69947900  0.60237200  1.0
  F  F24  1  0.70022800  0.29000700  0.39982000  1.0
  F  F25  1  0.70020600  0.28878900  0.19979200  1.0
  F  F26  1  0.79851100  0.80322700  0.50169800  1.0
  F  F27  1  0.79716800  0.80149300  0.69791900  1.0
  F  F28  1  0.79937900  0.80559100  0.09906300  1.0
  F  F29  1  0.80948600  0.79118700  0.29986800  1.0

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