Fe10O11F9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-774384 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Fe10O11F9

MP-ID

mp-774384

Elements

Sites

Density

4.3238

g/cm³

Volume

347.73

Å³

Cell a

15.3095

Cell b

4.7760

Cell c

4.7762

α Angle

84.70

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
18.66	4.7558	1.1	(0,0,1)
19.55	4.5417	1.3	(1,0,1)
25.23	3.5296	100.0	(0,1,1)
27.73	3.2175	87.1	(0,1,-1)
34.85	2.5745	46.3	(5,0,1)
34.85	2.5744	47.3	(5,1,0)
37.83	2.3779	7.8	(0,0,2)
37.84	2.3778	8.7	(0,2,0)
38.94	2.3129	16.2	(5,1,1)
40.68	2.2181	14.6	(5,1,-1)
40.83	2.2100	3.8	(0,1,2)
40.83	2.2099	3.6	(0,2,1)
41.27	2.1873	1.3	(1,1,2)
44.13	2.0524	2.4	(0,1,-2)
44.13	2.0523	2.1	(0,2,-1)
44.88	2.0198	1.0	(4,0,2)
50.96	1.7920	30.7	(5,1,2)
50.96	1.7920	31.9	(5,2,1)
51.80	1.7648	16.8	(0,2,2)
53.77	1.7048	23.2	(5,1,-2)
53.77	1.7048	24.3	(5,2,-1)
57.27	1.6088	14.5	(0,2,-2)
59.76	1.5474	3.7	(0,1,3)
59.77	1.5473	4.4	(0,3,1)

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Energy Properties

Formation Energy/atom

-1.94738

eV/atom

Energy/atom

-7.15934

eV/atom

Energy above Hull

0.1077

eV/atom

Uncorrected Energy

-6.0168

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

0.3120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

49.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.140920

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

0.291

Family

O-rich Multi-Component

Matrix Element

O · 0.367

Related Tasks

Related computation task IDs (2)

aaadrtbz aaaeavdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774384

Reference Citation

The crystal structure and related material properties of Fe10O11F9 were obtained from the Materials Project database (MP-ID: mp-774384, 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   15.30947700
_cell_length_b   4.77596100
_cell_length_c   4.77614932
_cell_angle_alpha   84.70300854
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O11F9
_chemical_formula_sum   'Fe10 O11 F9'
_cell_volume   347.72860392
_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  0.30723100  0.98523700  0.99426900  1.0
  Fe  Fe1  1  0.10224100  0.99855300  0.00016300  1.0
  Fe  Fe2  1  0.89775900  0.99855300  0.00016300  1.0
  Fe  Fe3  1  0.69276900  0.98523700  0.99426900  1.0
  Fe  Fe4  1  0.50000000  0.00679000  0.95425900  1.0
  Fe  Fe5  1  0.19997800  0.49334800  0.49520300  1.0
  Fe  Fe6  1  0.80002200  0.49334800  0.49520300  1.0
  Fe  Fe7  1  0.00000000  0.49864900  0.50112500  1.0
  Fe  Fe8  1  0.60528100  0.52206200  0.54067900  1.0
  Fe  Fe9  1  0.39471900  0.52206200  0.54067900  1.0
  O  O10  1  0.59957500  0.81415600  0.80661700  1.0
  O  O11  1  0.40042500  0.81415600  0.80661700  1.0
  O  O12  1  0.29520400  0.29985800  0.70278100  1.0
  O  O13  1  0.09985400  0.29812400  0.69689300  1.0
  O  O14  1  0.90014600  0.29812400  0.69689300  1.0
  O  O15  1  0.70479600  0.29985800  0.70278100  1.0
  O  O16  1  0.50000000  0.32364600  0.68371500  1.0
  O  O17  1  0.29761100  0.69483000  0.30623600  1.0
  O  O18  1  0.09997400  0.69562300  0.30110800  1.0
  O  O19  1  0.90002600  0.69562300  0.30110800  1.0
  O  O20  1  0.70238900  0.69483000  0.30623600  1.0
  F  F21  1  0.19978500  0.80285900  0.80970800  1.0
  F  F22  1  0.00000000  0.80669600  0.80956800  1.0
  F  F23  1  0.80021500  0.80285900  0.80970800  1.0
  F  F24  1  0.50000000  0.70837900  0.29630100  1.0
  F  F25  1  0.20087600  0.18723600  0.19165000  1.0
  F  F26  1  0.79912400  0.18723600  0.19165000  1.0
  F  F27  1  0.00000000  0.18903100  0.19000600  1.0
  F  F28  1  0.40231300  0.19151600  0.18720700  1.0
  F  F29  1  0.59768700  0.19151600  0.18720700  1.0

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