Fe3OF5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-781055 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Fe3OF5

MP-ID

mp-781055

Elements

Sites

Density

4.1361

g/cm³

Volume

223.64

Å³

Cell a

4.8494

Cell b

5.8293

Cell c

7.9314

α Angle

86.23

β Angle

88.80

γ Angle

88.96

Space Group

P-1

Point Group

-1

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
25.67	3.4704	100.0	(1,1,1)
26.36	3.3812	99.1	(1,-1,-1)
33.52	2.6735	27.6	(0,2,-1)
33.63	2.6649	27.8	(1,-1,2)
33.84	2.6485	26.7	(1,1,-2)
33.99	2.6376	26.6	(0,0,3)
36.29	2.4755	1.6	(1,-2,0)
37.09	2.4238	7.2	(2,0,0)
37.16	2.4198	7.2	(0,2,2)
37.57	2.3938	1.8	(1,-2,-1)
38.31	2.3498	10.7	(1,2,-1)
38.53	2.3363	10.6	(1,0,3)
38.60	2.3325	8.9	(1,-2,1)
39.21	2.2978	9.1	(1,0,-3)
40.56	2.2241	1.9	(2,-1,0)
41.22	2.1902	3.1	(2,1,1)
41.26	2.1879	3.1	(1,2,2)
42.13	2.1450	3.2	(2,-1,-1)
42.17	2.1428	3.1	(1,-2,-2)
46.72	1.9444	1.2	(2,-1,-2)
49.33	1.8474	1.3	(1,-2,-3)
50.40	1.8105	16.7	(1,3,0)
50.61	1.8035	16.6	(2,2,-1)
50.64	1.8025	16.4	(2,0,3)

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Energy Properties

Formation Energy/atom

-2.34058

eV/atom

Energy/atom

-6.77735

eV/atom

Energy above Hull

0.0946

eV/atom

Uncorrected Energy

-5.6924

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.6355

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.116250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.011%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9849

smaller = more stable mixing

VEC

5.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.420

Family

F-rich Multi-Component

Matrix Element

F · 0.556

Related Tasks

Related computation task IDs (2)

aaabzlsm aaaefiue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781055

Reference Citation

The crystal structure and related material properties of Fe3OF5 were obtained from the Materials Project database (MP-ID: mp-781055, 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_Fe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84939500
_cell_length_b   5.82929695
_cell_length_c   7.93134897
_cell_angle_alpha   86.23401434
_cell_angle_beta   88.80117517
_cell_angle_gamma   88.96343314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3OF5
_chemical_formula_sum   'Fe6 O2 F10'
_cell_volume   223.64332262
_cell_formula_units_Z   2
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  0.52480200  0.80951500  0.66683100  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe2  1  0.47519800  0.19048500  0.33316900  1.0
  Fe  Fe3  1  0.98113100  0.34578200  0.67465200  1.0
  Fe  Fe4  1  0.01886900  0.65421800  0.32534800  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.68309300  0.53705700  0.78173100  1.0
  O  O7  1  0.31690700  0.46294300  0.21826900  1.0
  F  F8  1  0.79844500  0.35933400  0.43157300  1.0
  F  F9  1  0.79886300  0.02803300  0.76388500  1.0
  F  F10  1  0.79081800  0.70637400  0.09940300  1.0
  F  F11  1  0.69859900  0.20150400  0.09965300  1.0
  F  F12  1  0.69705700  0.87108300  0.43221600  1.0
  F  F13  1  0.30294300  0.12891700  0.56778400  1.0
  F  F14  1  0.30140100  0.79849600  0.90034700  1.0
  F  F15  1  0.20113700  0.97196700  0.23611500  1.0
  F  F16  1  0.20155500  0.64066600  0.56842700  1.0
  F  F17  1  0.20918200  0.29362600  0.90059700  1.0

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