Fe5(O4F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780310 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Fe5(O4F)2

MP-ID

mp-780310

Elements

Sites

Density

4.5744

g/cm³

Volume

323.24

Å³

Cell a

4.5976

Cell b

7.6497

Cell c

9.6937

α Angle

108.54

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
27.43	3.2514	100.0	(1,1,-2)
35.24	2.5467	14.1	(0,1,3)
35.25	2.5460	28.2	(1,2,1)
35.26	2.5456	14.1	(0,3,-1)
39.18	2.2994	5.0	(0,2,-4)
39.19	2.2988	4.7	(2,0,0)
40.49	2.2278	7.2	(1,1,3)
40.51	2.2271	7.4	(1,3,-1)
44.03	2.0565	2.7	(1,2,-4)
44.04	2.0562	2.6	(2,1,-2)
53.70	1.7068	15.1	(1,0,5)
53.72	1.7064	14.9	(2,1,3)
53.73	1.7061	14.9	(1,4,-3)
53.73	1.7061	14.8	(2,3,-1)
56.62	1.6257	16.7	(2,2,-4)
60.57	1.5288	8.7	(0,4,2)
64.03	1.4542	4.8	(1,3,-6)
64.04	1.4539	4.5	(3,1,-2)
67.72	1.3837	5.9	(1,3,4)
67.74	1.3833	5.7	(1,5,0)
68.45	1.3706	5.2	(0,1,-7)
68.48	1.3701	5.1	(0,5,-5)
68.48	1.3701	9.8	(3,2,1)
74.54	1.2730	1.5	(2,4,2)

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Energy Properties

Formation Energy/atom

-1.55547

eV/atom

Energy/atom

-7.27300

eV/atom

Energy above Hull

0.1482

eV/atom

Uncorrected Energy

-6.0930

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

2.1084

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.2612

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.136930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9701

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0655

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8289

smaller = more stable mixing

VEC

5.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8830

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.365

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (2)

aaabzmag aaadyvcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780310

Reference Citation

The crystal structure and related material properties of Fe5(O4F)2 were obtained from the Materials Project database (MP-ID: mp-780310, 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…

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Raw CIF Data

# generated using pymatgen
data_Fe5(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59761100
_cell_length_b   7.64973775
_cell_length_c   9.69365791
_cell_angle_alpha   108.54114102
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5(O4F)2
_chemical_formula_sum   'Fe10 O16 F4'
_cell_volume   323.23514676
_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  0.51853300  0.31066400  0.90804100  1.0
  Fe  Fe1  1  0.48146700  0.08933600  0.29195900  1.0
  Fe  Fe2  1  0.51984100  0.89008100  0.70310700  1.0
  Fe  Fe3  1  0.50000000  0.70000000  0.10000000  1.0
  Fe  Fe4  1  0.48015900  0.50991900  0.49689300  1.0
  Fe  Fe5  1  0.01853300  0.58933600  0.79195900  1.0
  Fe  Fe6  1  0.00000000  0.20000000  0.60000000  1.0
  Fe  Fe7  1  0.98146700  0.81066400  0.40804100  1.0
  Fe  Fe8  1  0.98015900  0.39008100  0.20310700  1.0
  Fe  Fe9  1  0.01984100  0.00991900  0.99689300  1.0
  O  O10  1  0.80047200  0.96510700  0.58426900  1.0
  O  O11  1  0.80030400  0.56477500  0.37838200  1.0
  O  O12  1  0.80774000  0.36315800  0.77757800  1.0
  O  O13  1  0.80075700  0.15228600  0.17507500  1.0
  O  O14  1  0.69969600  0.06477500  0.87838200  1.0
  O  O15  1  0.69924300  0.65228600  0.67507500  1.0
  O  O16  1  0.69952800  0.46510700  0.08426900  1.0
  O  O17  1  0.69226000  0.86315800  0.27757800  1.0
  O  O18  1  0.30075700  0.74771400  0.52492500  1.0
  O  O19  1  0.30030400  0.33522500  0.32161800  1.0
  O  O20  1  0.30047200  0.93489300  0.11573100  1.0
  O  O21  1  0.30773900  0.53684200  0.92242200  1.0
  O  O22  1  0.19952800  0.43489300  0.61573100  1.0
  O  O23  1  0.19226100  0.03684200  0.42242200  1.0
  O  O24  1  0.19969600  0.83522500  0.82161800  1.0
  O  O25  1  0.19924300  0.24771400  0.02492500  1.0
  F  F26  1  0.80807000  0.75889100  0.97512500  1.0
  F  F27  1  0.69193000  0.25889100  0.47512500  1.0
  F  F28  1  0.30807000  0.14110900  0.72487500  1.0
  F  F29  1  0.19193000  0.64110900  0.22487500  1.0

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