Fe10O19F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-776957 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Fe10O19F

MP-ID

mp-776957

Elements

Sites

Density

4.5885

g/cm³

Volume

318.99

Å³

Cell a

4.6404

Cell b

4.6404

Cell c

14.8155

α Angle

90.00

β Angle

90.00

γ Angle

90.86

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
26.97	3.3057	100.0	(1,-1,0)
27.39	3.2566	98.0	(1,1,0)
35.96	2.4973	99.3	(1,0,5)
38.82	2.3199	22.0	(2,0,0)
40.90	2.2065	12.2	(1,-1,5)
41.19	2.1917	12.1	(1,1,5)
43.34	2.0876	5.3	(2,-1,0)
43.89	2.0627	5.0	(2,1,0)
53.71	1.7066	58.0	(2,-1,5)
54.18	1.6929	56.5	(2,1,5)
55.60	1.6529	15.9	(2,-2,0)
56.52	1.6283	15.6	(2,2,0)
62.71	1.4816	14.5	(0,0,10)
63.07	1.4739	9.3	(3,-1,0)
63.71	1.4607	9.3	(3,1,0)
68.43	1.3711	40.1	(3,0,5)
69.53	1.3520	10.7	(1,-1,10)
69.73	1.3486	10.7	(1,1,10)
76.25	1.2487	6.6	(2,0,10)
79.30	1.2082	1.0	(2,-1,10)
80.98	1.1873	5.9	(3,-2,5)
82.13	1.1736	6.1	(3,2,5)
83.30	1.1600	5.9	(4,0,0)
88.66	1.1032	7.0	(2,-2,10)

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Energy Properties

Formation Energy/atom

-1.35004

eV/atom

Energy/atom

-7.37091

eV/atom

Energy above Hull

0.1428

eV/atom

Uncorrected Energy

-6.1684

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

3.1927

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

41.1931

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.129140

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

0.471

Family

O-rich Multi-Component

Matrix Element

O · 0.633

Related Tasks

Related computation task IDs (2)

aaabzkqf aaadzfea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776957

Reference Citation

The crystal structure and related material properties of Fe10O19F were obtained from the Materials Project database (MP-ID: mp-776957, 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   4.64038063
_cell_length_b   4.64038063
_cell_length_c   14.81546700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.85861235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O19F
_chemical_formula_sum   'Fe10 O19 F1'
_cell_volume   318.98759109
_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  0.99364100  0.00635900  0.89522200  1.0
  Fe  Fe1  1  0.99842300  0.00157700  0.69806300  1.0
  Fe  Fe2  1  0.99948300  0.00051700  0.50000000  1.0
  Fe  Fe3  1  0.99842300  0.00157700  0.30193700  1.0
  Fe  Fe4  1  0.99364100  0.00635900  0.10477800  1.0
  Fe  Fe5  1  0.49827400  0.50172600  0.79946700  1.0
  Fe  Fe6  1  0.49914100  0.50085900  0.40006400  1.0
  Fe  Fe7  1  0.49914100  0.50085900  0.59993600  1.0
  Fe  Fe8  1  0.49827400  0.50172600  0.20053300  1.0
  Fe  Fe9  1  0.52036500  0.47963500  0.00000000  1.0
  O  O10  1  0.80525700  0.19474300  0.79368800  1.0
  O  O11  1  0.81060600  0.18939400  0.59889100  1.0
  O  O12  1  0.81060600  0.18939400  0.40110900  1.0
  O  O13  1  0.80525700  0.19474300  0.20631200  1.0
  O  O14  1  0.81829300  0.18170700  0.00000000  1.0
  O  O15  1  0.31035100  0.30561600  0.89959400  1.0
  O  O16  1  0.30699400  0.31223200  0.69929600  1.0
  O  O17  1  0.30942200  0.30997000  0.50000000  1.0
  O  O18  1  0.30699400  0.31223200  0.30070400  1.0
  O  O19  1  0.31035100  0.30561600  0.10040600  1.0
  O  O20  1  0.69438400  0.68964900  0.89959400  1.0
  O  O21  1  0.68776800  0.69300600  0.69929600  1.0
  O  O22  1  0.69003100  0.69057800  0.50000000  1.0
  O  O23  1  0.68776800  0.69300600  0.30070400  1.0
  O  O24  1  0.69438400  0.68964900  0.10040600  1.0
  O  O25  1  0.18825400  0.81174600  0.79595500  1.0
  O  O26  1  0.18728300  0.81271700  0.40070400  1.0
  O  O27  1  0.18728300  0.81271700  0.59929600  1.0
  O  O28  1  0.18825400  0.81174600  0.20404500  1.0
  F  F29  1  0.20165400  0.79834600  0.00000000  1.0

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