Fe6O11F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850934 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe6O11F

MP-ID

mp-850934

Elements

Sites

Density

4.5840

g/cm³

Volume

192.01

Å³

Cell a

4.6338

Cell b

5.5085

Cell c

7.5547

α Angle

84.91

β Angle

89.08

γ Angle

88.78

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
26.87	3.3181	100.0	(1,1,1)
27.58	3.2343	96.7	(1,-1,-1)
35.80	2.5081	25.1	(0,0,3)
35.80	2.5080	25.1	(1,-1,2)
35.82	2.5068	25.3	(1,1,-2)
35.82	2.5067	25.3	(0,2,-1)
38.88	2.3162	10.7	(2,0,0)
38.89	2.3159	10.7	(0,2,2)
40.66	2.2189	6.4	(1,0,3)
40.70	2.2171	6.4	(1,2,-1)
41.17	2.1925	6.1	(1,0,-3)
41.18	2.1923	6.1	(1,-2,1)
43.22	2.0931	2.9	(2,1,1)
43.23	2.0930	2.9	(1,2,2)
44.16	2.0507	2.4	(2,-1,-1)
44.17	2.0506	2.4	(1,-2,-2)
53.46	1.7138	14.6	(2,0,3)
53.47	1.7138	14.7	(1,1,4)
53.51	1.7126	14.8	(2,2,-1)
53.51	1.7125	14.8	(1,3,0)
54.28	1.6899	14.0	(1,-1,-4)
54.28	1.6899	13.9	(2,-2,1)
54.29	1.6896	14.1	(2,0,-3)
54.30	1.6894	14.1	(1,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.39541

eV/atom

Energy/atom

-7.34887

eV/atom

Energy above Hull

0.1443

eV/atom

Uncorrected Energy

-6.1514

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

1.6304

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0605

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.130510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.611

Element Family

Metalloid-Nonmetal

Solute Fraction

0.389

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8818

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7896

smaller = more stable mixing

VEC

5.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7534

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.443

Family

O-rich Multi-Component

Matrix Element

O · 0.611

Related Tasks

Related computation task IDs (2)

aaabzmit aaaeabqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850934

Reference Citation

The crystal structure and related material properties of Fe6O11F were obtained from the Materials Project database (MP-ID: mp-850934, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Fe6O11F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63381800
_cell_length_b   5.50847985
_cell_length_c   7.55472791
_cell_angle_alpha   84.91090459
_cell_angle_beta   89.07644467
_cell_angle_gamma   88.78384201
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe6O11F
_chemical_formula_sum   'Fe6 O11 F1'
_cell_volume   192.01358558
_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  0.51756500  0.84290900  0.67275500  1.0
  Fe  Fe1  1  0.49751400  0.49835800  0.99793000  1.0
  Fe  Fe2  1  0.49899500  0.16799000  0.33442700  1.0
  Fe  Fe3  1  0.99378900  0.32387900  0.66851400  1.0
  Fe  Fe4  1  0.98634200  0.66566200  0.32398700  1.0
  Fe  Fe5  1  0.00364000  0.00036900  0.00090600  1.0
  O  O6  1  0.81157600  0.37780000  0.43725600  1.0
  O  O7  1  0.81494100  0.03043200  0.77941600  1.0
  O  O8  1  0.80369700  0.71122200  0.09404500  1.0
  O  O9  1  0.69223800  0.20827700  0.10417900  1.0
  O  O10  1  0.68892500  0.53404400  0.76721800  1.0
  O  O11  1  0.69219200  0.87388500  0.43709700  1.0
  O  O12  1  0.31061400  0.13042800  0.56461500  1.0
  O  O13  1  0.30593900  0.46303900  0.23105500  1.0
  O  O14  1  0.30775800  0.78868200  0.89553600  1.0
  O  O15  1  0.18526700  0.96019700  0.22638500  1.0
  O  O16  1  0.19194700  0.28684800  0.89996800  1.0
  F  F17  1  0.19706100  0.63597900  0.56471000  1.0

Get direct link