Fe10O11F9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780797 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe10O11F9

MP-ID

mp-780797

Elements

Sites

Density

4.3864

g/cm³

Volume

342.76

Å³

Cell a

4.7024

Cell b

4.7101

Cell c

15.4762

α Angle

89.88

β Angle

89.78

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
18.84	4.7099	2.0	(0,1,0)
26.67	3.3427	100.0	(1,1,0)
26.91	3.3128	98.0	(1,-1,0)
34.64	2.5898	27.0	(1,0,5)
34.64	2.5892	27.0	(0,1,5)
34.71	2.5841	25.7	(0,1,-5)
34.76	2.5809	26.9	(1,0,-5)
38.22	2.3550	7.5	(0,2,0)
38.28	2.3511	8.9	(2,0,0)
39.60	2.2759	8.5	(1,1,5)
39.77	2.2664	8.6	(1,1,-5)
39.84	2.2630	9.5	(1,-1,5)
39.88	2.2604	9.3	(1,-1,-5)
42.79	2.1133	3.1	(1,2,0)
42.84	2.1112	2.5	(2,1,0)
43.12	2.0981	5.1	(1,-2,0)
43.16	2.0961	4.6	(2,-1,0)
52.33	1.7482	14.8	(1,2,5)
52.35	1.7476	15.2	(2,1,5)
52.52	1.7424	14.1	(1,2,-5)
52.58	1.7406	15.0	(2,1,-5)
52.68	1.7375	14.4	(2,-1,5)
52.70	1.7369	13.9	(1,-2,-5)
52.71	1.7365	13.5	(1,-2,5)

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Energy Properties

Formation Energy/atom

-1.95621

eV/atom

Energy/atom

-7.16818

eV/atom

Energy above Hull

0.0989

eV/atom

Uncorrected Energy

-6.0257

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

3.2911

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

49.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.142960

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

0.297

Family

O-rich Multi-Component

Matrix Element

O · 0.367

Related Tasks

Related computation task IDs (1)

aaaeawhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780797

Reference Citation

The crystal structure and related material properties of Fe10O11F9 were obtained from the Materials Project database (MP-ID: mp-780797, 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   4.70241300
_cell_length_b   4.71009149
_cell_length_c   15.47620782
_cell_angle_alpha   89.87613255
_cell_angle_beta   89.78419914
_cell_angle_gamma   89.48469382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O11F9
_chemical_formula_sum   'Fe10 O11 F9'
_cell_volume   342.76229094
_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  0.03908200  0.01413400  0.99374100  1.0
  Fe  Fe1  1  0.01009600  0.98570000  0.80596800  1.0
  Fe  Fe2  1  0.02673900  0.98362900  0.60195400  1.0
  Fe  Fe3  1  0.99892300  0.95830000  0.40062300  1.0
  Fe  Fe4  1  0.99433700  0.95336100  0.19741900  1.0
  Fe  Fe5  1  0.50251300  0.48027400  0.90418000  1.0
  Fe  Fe6  1  0.49592400  0.52317000  0.50436500  1.0
  Fe  Fe7  1  0.48340300  0.52175900  0.68929500  1.0
  Fe  Fe8  1  0.50427800  0.54020300  0.30169000  1.0
  Fe  Fe9  1  0.47712200  0.51912000  0.10127200  1.0
  O  O10  1  0.21266300  0.79629400  0.89772400  1.0
  O  O11  1  0.19111900  0.81340600  0.70460600  1.0
  O  O12  1  0.19260600  0.80721300  0.50063600  1.0
  O  O13  1  0.18001100  0.79822600  0.29931700  1.0
  O  O14  1  0.18998800  0.81347000  0.09674700  1.0
  O  O15  1  0.70308400  0.70546000  0.60046500  1.0
  O  O16  1  0.68511600  0.69198600  0.40256200  1.0
  O  O17  1  0.68021600  0.69032700  0.19814100  1.0
  O  O18  1  0.31979400  0.31544600  0.00181200  1.0
  O  O19  1  0.30454000  0.30522200  0.59872400  1.0
  O  O20  1  0.81358700  0.19485100  0.89814500  1.0
  F  F21  1  0.70679900  0.70166400  0.99993700  1.0
  F  F22  1  0.69318300  0.68671900  0.79917300  1.0
  F  F23  1  0.31279900  0.30708000  0.79730500  1.0
  F  F24  1  0.29686900  0.29846600  0.39944300  1.0
  F  F25  1  0.28981100  0.29872400  0.20128500  1.0
  F  F26  1  0.80443600  0.19743500  0.49868600  1.0
  F  F27  1  0.79994200  0.20246200  0.70457200  1.0
  F  F28  1  0.80008900  0.20203200  0.10020400  1.0
  F  F29  1  0.79093100  0.19387000  0.30000800  1.0

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