Fe10O19F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779359 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe10O19F

MP-ID

mp-779359

Elements

Sites

Density

4.6044

g/cm³

Volume

317.88

Å³

Cell a

4.6314

Cell b

5.4985

Cell c

12.7334

α Angle

101.36

β Angle

90.23

γ Angle

90.68

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
27.06	3.2957	100.0	(1,-1,-1)
27.43	3.2517	98.5	(1,1,1)
35.94	2.4988	25.1	(1,-1,4)
35.95	2.4979	25.2	(0,2,-3)
35.97	2.4967	24.8	(1,1,-4)
35.97	2.4967	25.1	(0,0,5)
38.89	2.3155	11.0	(2,0,0)
38.92	2.3139	11.0	(0,2,2)
40.91	2.2059	6.2	(1,-2,3)
40.96	2.2036	6.0	(1,0,-5)
41.19	2.1918	6.0	(1,0,5)
41.20	2.1911	6.0	(1,2,-3)
43.47	2.0820	2.7	(2,-1,-1)
43.49	2.0811	2.7	(1,-2,-2)
43.96	2.0597	2.5	(2,1,1)
43.98	2.0589	2.5	(1,2,2)
53.77	1.7050	14.7	(2,-2,3)
53.79	1.7043	14.7	(1,-3,2)
53.82	1.7033	14.4	(2,0,-5)
53.83	1.7029	14.5	(1,-1,-6)
54.20	1.6923	14.2	(2,0,5)
54.23	1.6914	14.3	(1,3,-2)
54.23	1.6914	14.1	(2,2,-3)
54.23	1.6913	14.3	(1,1,6)

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Energy Properties

Formation Energy/atom

-1.34799

eV/atom

Energy/atom

-7.36886

eV/atom

Energy above Hull

0.1449

eV/atom

Uncorrected Energy

-6.1664

eV/atom

Volume/atom

10.60

Å³

c/a Ratio

2.7493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

41.0841

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.129240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.633

Element Family

Metalloid-Nonmetal

Solute Fraction

0.367

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7689

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3923

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.448%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7776

smaller = more stable mixing

VEC

5.367

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6998

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

O-rich Multi-Component

Matrix Element

O · 0.633

Related Tasks

Related computation task IDs (1)

aaadzbwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779359

Reference Citation

The crystal structure and related material properties of Fe10O19F were obtained from the Materials Project database (MP-ID: mp-779359, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Fe10O19F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63142500
_cell_length_b   5.49853317
_cell_length_c   12.73339309
_cell_angle_alpha   101.36357949
_cell_angle_beta   90.22960862
_cell_angle_gamma   90.67641131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O19F
_chemical_formula_sum   'Fe10 O19 F1'
_cell_volume   317.88358857
_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  0.50166400  0.50270100  0.00062700  1.0
  Fe  Fe1  1  0.49525000  0.90160700  0.60094900  1.0
  Fe  Fe2  1  0.50006100  0.69847900  0.79969800  1.0
  Fe  Fe3  1  0.49607400  0.09931300  0.39990100  1.0
  Fe  Fe4  1  0.51971800  0.28764700  0.19646000  1.0
  Fe  Fe5  1  0.99725400  0.40007200  0.60087500  1.0
  Fe  Fe6  1  0.99584900  0.80767800  0.19872600  1.0
  Fe  Fe7  1  0.99837700  0.20073800  0.79981100  1.0
  Fe  Fe8  1  0.98516500  0.60498700  0.40633400  1.0
  Fe  Fe9  1  0.00679800  0.99962200  0.99743100  1.0
  O  O10  1  0.81073600  0.45114000  0.73807900  1.0
  O  O11  1  0.81473100  0.05410200  0.13214500  1.0
  O  O12  1  0.81146800  0.85053000  0.33710100  1.0
  O  O13  1  0.81372800  0.25226800  0.93740000  1.0
  O  O14  1  0.80229900  0.65258500  0.54508300  1.0
  O  O15  1  0.69093600  0.75151100  0.93679300  1.0
  O  O16  1  0.68660900  0.15043200  0.53851400  1.0
  O  O17  1  0.69194700  0.35344600  0.33785900  1.0
  O  O18  1  0.69595400  0.55403500  0.13893600  1.0
  O  O19  1  0.68696800  0.95395500  0.73918900  1.0
  O  O20  1  0.30638100  0.64964200  0.66320400  1.0
  O  O21  1  0.30969000  0.04548400  0.26080100  1.0
  O  O22  1  0.31081800  0.44788200  0.86198200  1.0
  O  O23  1  0.31448800  0.24936000  0.06146400  1.0
  O  O24  1  0.30545600  0.84408800  0.46150700  1.0
  O  O25  1  0.18799200  0.94855900  0.86056300  1.0
  O  O26  1  0.19320200  0.74943200  0.06101500  1.0
  O  O27  1  0.18347400  0.34836100  0.46470400  1.0
  O  O28  1  0.18845500  0.15065900  0.66210300  1.0
  F  F29  1  0.19845500  0.53968400  0.26074700  1.0

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