Fe6O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779894 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe6O7F5

MP-ID

mp-779894

Elements

Sites

Density

4.3045

g/cm³

Volume

209.11

Å³

Cell a

4.8028

Cell b

5.6784

Cell c

7.7524

α Angle

84.12

β Angle

86.22

γ Angle

84.81

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
24.94	3.5709	100.0	(1,1,1)
27.81	3.2075	86.3	(1,-1,-1)
34.96	2.5665	22.7	(1,1,-2)
34.96	2.5663	22.6	(0,0,3)
34.97	2.5657	22.7	(1,-1,2)
34.99	2.5641	22.7	(0,2,-1)
37.67	2.3876	8.6	(2,0,0)
37.72	2.3848	8.6	(0,2,2)
38.88	2.3165	7.7	(1,0,3)
38.89	2.3155	7.7	(1,2,-1)
40.40	2.2328	3.5	(2,1,1)
40.43	2.2310	3.6	(1,2,2)
40.86	2.2085	6.7	(1,0,-3)
40.90	2.2066	6.7	(1,-2,1)
44.20	2.0492	2.3	(2,-1,-1)
44.23	2.0478	2.3	(1,-2,-2)
50.71	1.8002	15.6	(2,0,3)
50.72	1.8000	15.8	(2,2,-1)
50.72	1.7998	15.6	(1,1,4)
50.76	1.7986	15.7	(1,3,0)
51.16	1.7855	16.3	(2,2,2)
53.93	1.7002	11.8	(2,0,-3)
53.95	1.6997	11.8	(1,-1,-4)
53.97	1.6991	11.8	(2,-2,1)

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Energy Properties

Formation Energy/atom

-1.89701

eV/atom

Energy/atom

-7.17638

eV/atom

Energy above Hull

0.1112

eV/atom

Uncorrected Energy

-6.0289

eV/atom

Volume/atom

11.62

Å³

c/a Ratio

1.6141

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.389

Element Family

Metalloid-Nonmetal

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0893

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0565

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.060%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8919

smaller = more stable mixing

VEC

5.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9915

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.298

Family

O-rich Multi-Component

Matrix Element

O · 0.389

Related Tasks

Related computation task IDs (2)

aaabzlqn aaaealrz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779894

Reference Citation

The crystal structure and related material properties of Fe6O7F5 were obtained from the Materials Project database (MP-ID: mp-779894, 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_Fe6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80281300
_cell_length_b   5.67839495
_cell_length_c   7.75241591
_cell_angle_alpha   84.12065385
_cell_angle_beta   86.21750875
_cell_angle_gamma   84.81025927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe6O7F5
_chemical_formula_sum   'Fe6 O7 F5'
_cell_volume   209.10829129
_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  0.49763100  0.83262800  0.66613600  1.0
  Fe  Fe1  1  0.53695400  0.52373900  0.01250300  1.0
  Fe  Fe2  1  0.49609600  0.16434800  0.33086100  1.0
  Fe  Fe3  1  0.00296900  0.33535400  0.66950900  1.0
  Fe  Fe4  1  0.98660800  0.66227900  0.32200000  1.0
  Fe  Fe5  1  0.98864000  0.98743200  0.00120000  1.0
  O  O6  1  0.81432200  0.71088600  0.10360100  1.0
  O  O7  1  0.69971500  0.20507000  0.10280200  1.0
  O  O8  1  0.69896600  0.53904600  0.76511900  1.0
  O  O9  1  0.69247100  0.86614600  0.43732600  1.0
  O  O10  1  0.30174500  0.13039700  0.56688700  1.0
  O  O11  1  0.30728600  0.46437100  0.23471500  1.0
  O  O12  1  0.30543300  0.79878900  0.89467600  1.0
  F  F13  1  0.80937500  0.36672100  0.43849900  1.0
  F  F14  1  0.80308400  0.04088900  0.76683700  1.0
  F  F15  1  0.19448900  0.96289600  0.23226800  1.0
  F  F16  1  0.18627000  0.62582000  0.55880400  1.0
  F  F17  1  0.17794600  0.28319200  0.89625700  1.0

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