Fe10O19F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-775389 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe10O19F

MP-ID

mp-775389

Elements

Sites

Density

4.6325

g/cm³

Volume

315.95

Å³

Cell a

4.6124

Cell b

7.5236

Cell c

9.6863

α Angle

70.06

β Angle

89.30

γ Angle

89.48

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
27.17	3.2823	100.0	(1,1,2)
27.54	3.2389	98.9	(1,-1,-2)
35.93	2.4997	25.6	(1,2,-1)
35.95	2.4983	25.7	(0,3,1)
35.96	2.4975	25.5	(0,1,-3)
35.97	2.4968	25.5	(1,-2,1)
39.06	2.3060	10.9	(2,0,0)
39.08	2.3048	10.9	(0,2,4)
40.94	2.2043	6.3	(1,3,1)
40.99	2.2019	6.2	(1,-1,3)
41.21	2.1905	6.2	(1,1,-3)
41.24	2.1891	6.2	(1,-3,-1)
43.65	2.0734	2.7	(2,1,2)
43.67	2.0728	2.7	(1,2,4)
44.15	2.0515	2.5	(2,-1,-2)
44.16	2.0508	2.5	(1,-2,-4)
53.88	1.7015	14.6	(2,3,1)
53.91	1.7008	14.7	(1,4,3)
53.95	1.6995	14.5	(2,-1,3)
53.95	1.6995	14.5	(1,0,5)
54.31	1.6891	14.4	(2,1,-3)
54.34	1.6882	14.3	(1,0,-5)
54.36	1.6878	14.4	(1,-4,-3)
54.37	1.6876	14.3	(2,-3,-1)

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Energy Properties

Formation Energy/atom

-1.34841

eV/atom

Energy/atom

-7.36928

eV/atom

Energy above Hull

0.1444

eV/atom

Uncorrected Energy

-6.1668

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

2.1000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

41.1489

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.130240

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)

aaadyzzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775389

Reference Citation

The crystal structure and related material properties of Fe10O19F were obtained from the Materials Project database (MP-ID: mp-775389, 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   4.61243500
_cell_length_b   7.52357397
_cell_length_c   9.68626779
_cell_angle_alpha   70.06008156
_cell_angle_beta   89.29635091
_cell_angle_gamma   89.47571880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O19F
_chemical_formula_sum   'Fe10 O19 F1'
_cell_volume   315.95368494
_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  0.49967600  0.69953600  0.90158900  1.0
  Fe  Fe1  1  0.50469400  0.90151000  0.30173300  1.0
  Fe  Fe2  1  0.50080200  0.09907500  0.70081800  1.0
  Fe  Fe3  1  0.47991700  0.29644100  0.09312600  1.0
  Fe  Fe4  1  0.50088800  0.50095400  0.49761600  1.0
  Fe  Fe5  1  0.99296200  0.40064500  0.79615800  1.0
  Fe  Fe6  1  0.00183500  0.79855300  0.60197900  1.0
  Fe  Fe7  1  0.01528900  0.19636000  0.40911200  1.0
  Fe  Fe8  1  0.01114800  0.60935400  0.20063400  1.0
  Fe  Fe9  1  0.99500200  0.99870900  0.99833600  1.0
  O  O10  1  0.17878300  0.23638100  0.97141700  1.0
  O  O11  1  0.19804400  0.03047500  0.58393800  1.0
  O  O12  1  0.19156700  0.44068700  0.37479300  1.0
  O  O13  1  0.18632000  0.63640300  0.77596500  1.0
  O  O14  1  0.19673300  0.84729500  0.17442700  1.0
  O  O15  1  0.31020800  0.93710200  0.87859900  1.0
  O  O16  1  0.30787600  0.33831200  0.67482300  1.0
  O  O17  1  0.30653800  0.53659100  0.07693000  1.0
  O  O18  1  0.30900900  0.14192200  0.27691100  1.0
  O  O19  1  0.31129900  0.73802000  0.47609800  1.0
  O  O20  1  0.69363800  0.86020200  0.72653100  1.0
  O  O21  1  0.69231800  0.26108100  0.52152900  1.0
  O  O22  1  0.69456600  0.66147500  0.32268500  1.0
  O  O23  1  0.69079600  0.06332500  0.12356600  1.0
  O  O24  1  0.68595900  0.46117900  0.92336800  1.0
  O  O25  1  0.80869700  0.56302100  0.62244900  1.0
  O  O26  1  0.81499200  0.95944800  0.42844400  1.0
  O  O27  1  0.80438000  0.16114100  0.82197200  1.0
  O  O28  1  0.81186900  0.76305200  0.02371100  1.0
  F  F29  1  0.80419000  0.36174800  0.22074200  1.0

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