Fe10O9F11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780766 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Fe10O9F11

MP-ID

mp-780766

Elements

Sites

Density

4.3129

g/cm³

Volume

350.92

Å³

Cell a

4.7542

Cell b

4.7542

Cell c

15.5343

α Angle

89.99

β Angle

89.99

γ Angle

91.94

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
18.67	4.7515	1.8	(1,0,0)
19.54	4.5439	1.5	(1,0,1)
19.54	4.5435	2.2	(1,0,-1)
26.07	3.4183	100.0	(1,-1,0)
26.98	3.3042	95.3	(1,1,0)
34.49	2.6005	54.0	(1,0,5)
34.49	2.6001	50.3	(1,0,-5)
35.68	2.5163	1.5	(1,1,-4)
37.87	2.3758	15.3	(2,0,0)
39.18	2.2991	18.8	(1,-1,5)
39.82	2.2637	8.4	(1,1,5)
39.83	2.2632	8.9	(1,1,-5)
41.94	2.1544	9.1	(2,-1,0)
42.36	2.1339	1.2	(2,-1,-1)
43.15	2.0967	4.9	(2,1,0)
43.56	2.0779	3.1	(2,1,1)
43.56	2.0778	3.3	(2,1,-1)
44.46	2.0377	1.2	(1,1,-6)
44.72	2.0265	2.5	(2,0,-4)
51.63	1.7704	31.3	(2,-1,5)
51.63	1.7703	29.8	(2,-1,-5)
52.26	1.7503	1.7	(2,0,-6)
52.66	1.7381	28.3	(2,1,5)
52.67	1.7378	25.2	(2,1,-5)

Get direct link

Energy Properties

Formation Energy/atom

-2.06239

eV/atom

Energy/atom

-7.07213

eV/atom

Energy above Hull

0.1095

eV/atom

Uncorrected Energy

-5.9446

eV/atom

Volume/atom

11.70

Å³

c/a Ratio

3.2675

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

49.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.139640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 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

43.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9253

smaller = more stable mixing

VEC

5.700

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

0.290

Family

F-rich Multi-Component

Matrix Element

F · 0.367

Related Tasks

Related computation task IDs (2)

aaabzntd aaaeaskw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780766

Reference Citation

The crystal structure and related material properties of Fe10O9F11 were obtained from the Materials Project database (MP-ID: mp-780766, 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_Fe10O9F11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75422975
_cell_length_b   4.75422975
_cell_length_c   15.53430141
_cell_angle_alpha   89.99088441
_cell_angle_beta   89.99088441
_cell_angle_gamma   91.94371099
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O9F11
_chemical_formula_sum   'Fe10 O9 F11'
_cell_volume   350.91513143
_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  0.00057700  0.99942300  0.00000000  1.0
  Fe  Fe1  1  0.97107600  0.98606800  0.20729900  1.0
  Fe  Fe2  1  0.95037000  0.00119300  0.40190400  1.0
  Fe  Fe3  1  0.99880700  0.04963000  0.59809600  1.0
  Fe  Fe4  1  0.01393200  0.02892400  0.79270100  1.0
  Fe  Fe5  1  0.50801300  0.51319700  0.09443100  1.0
  Fe  Fe6  1  0.51769900  0.48230100  0.50000000  1.0
  Fe  Fe7  1  0.54454200  0.49770000  0.29844800  1.0
  Fe  Fe8  1  0.50230000  0.45545800  0.70155200  1.0
  Fe  Fe9  1  0.48680300  0.49198700  0.90556900  1.0
  O  O10  1  0.79956800  0.18925200  0.30122800  1.0
  O  O11  1  0.80417000  0.19583000  0.50000000  1.0
  O  O12  1  0.81074800  0.20043200  0.69877200  1.0
  O  O13  1  0.29624200  0.29992500  0.00230600  1.0
  O  O14  1  0.31428600  0.31540400  0.59795100  1.0
  O  O15  1  0.31902800  0.31566300  0.80508900  1.0
  O  O16  1  0.70007500  0.70375800  0.99769400  1.0
  O  O17  1  0.68433700  0.68097200  0.19491100  1.0
  O  O18  1  0.68459600  0.68571400  0.40204900  1.0
  F  F19  1  0.80107100  0.19207800  0.09848700  1.0
  F  F20  1  0.80792200  0.19892900  0.90151300  1.0
  F  F21  1  0.29592400  0.29410200  0.19683000  1.0
  F  F22  1  0.29636700  0.29339000  0.39775300  1.0
  F  F23  1  0.70661000  0.70363300  0.60224700  1.0
  F  F24  1  0.70589800  0.70407600  0.80317000  1.0
  F  F25  1  0.18956700  0.80554800  0.09979100  1.0
  F  F26  1  0.19127000  0.80873000  0.50000000  1.0
  F  F27  1  0.19539700  0.79164400  0.30203700  1.0
  F  F28  1  0.19445200  0.81043300  0.90020900  1.0
  F  F29  1  0.20835600  0.80460300  0.69796300  1.0

Get direct link