Fe5O7F3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-997552 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-997552

Elements

Sites

Density

4.5095

g/cm³

Volume

330.10

Å³

Cell a

15.2178

Cell b

4.6569

Cell c

4.6579

α Angle

89.96

β Angle

90.00

γ Angle

90.00

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
27.07	3.2945	100.0	(0,1,1)
27.09	3.2921	99.8	(0,1,-1)
35.22	2.5479	52.5	(5,0,1)
35.23	2.5477	54.0	(5,1,0)
38.66	2.3289	8.8	(0,0,2)
38.67	2.3285	9.5	(0,2,0)
40.34	2.2356	16.1	(5,1,1)
40.36	2.2348	16.0	(5,1,-1)
43.43	2.0836	3.8	(0,1,2)
43.44	2.0833	3.3	(0,2,1)
43.46	2.0824	2.6	(0,1,-2)
43.46	2.0821	2.1	(0,2,-1)
45.14	2.0085	1.6	(2,1,-2)
45.15	2.0083	1.4	(2,2,-1)
53.28	1.7193	28.4	(5,1,2)
53.29	1.7192	29.5	(5,2,1)
53.30	1.7186	28.2	(5,1,-2)
53.31	1.7185	29.3	(5,2,-1)
55.81	1.6472	16.3	(0,2,2)
55.85	1.6461	16.0	(0,2,-2)
60.87	1.5218	16.8	(10,0,0)
63.11	1.4732	4.0	(0,1,3)
63.12	1.4730	4.5	(0,3,1)
63.14	1.4726	3.9	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.72115

eV/atom

Energy/atom

-7.23646

eV/atom

Energy above Hull

0.1231

eV/atom

Uncorrected Energy

-6.0715

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

0.3061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.139380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.467

Element Family

Metalloid-Nonmetal

Solute Fraction

0.533

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0438

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6778

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8594

smaller = more stable mixing

VEC

5.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9501

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzbrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997552

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-997552, 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_Fe5O7F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.21782300
_cell_length_b   4.65692900
_cell_length_c   4.65788118
_cell_angle_alpha   89.95927197
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   330.09613616
_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  0.19264700  0.01432800  0.96251100  1.0
  Fe  Fe1  1  0.00000000  0.97144700  0.01905600  1.0
  Fe  Fe2  1  0.80735300  0.01432800  0.96251100  1.0
  Fe  Fe3  1  0.60091900  0.98022800  0.98934200  1.0
  Fe  Fe4  1  0.39908100  0.98022800  0.98934200  1.0
  Fe  Fe5  1  0.09998600  0.49280300  0.49216900  1.0
  Fe  Fe6  1  0.69391800  0.51061600  0.52938600  1.0
  Fe  Fe7  1  0.90001400  0.49280300  0.49216900  1.0
  Fe  Fe8  1  0.50000000  0.51359700  0.51782200  1.0
  Fe  Fe9  1  0.30608200  0.51061600  0.52938600  1.0
  O  O10  1  0.09481600  0.79175600  0.80332800  1.0
  O  O11  1  0.90518400  0.79175600  0.80332800  1.0
  O  O12  1  0.70376400  0.82032900  0.80893900  1.0
  O  O13  1  0.50000000  0.80449300  0.81754700  1.0
  O  O14  1  0.29623600  0.82032900  0.80893900  1.0
  O  O15  1  0.19929400  0.32006400  0.67909200  1.0
  O  O16  1  0.80070600  0.32006400  0.67909200  1.0
  O  O17  1  0.59592700  0.30410300  0.70353400  1.0
  O  O18  1  0.40407300  0.30410300  0.70353400  1.0
  O  O19  1  0.00000000  0.67148300  0.31512100  1.0
  O  O20  1  0.59762000  0.69639000  0.31245300  1.0
  O  O21  1  0.40238000  0.69639000  0.31245300  1.0
  O  O22  1  0.09633700  0.18455900  0.19283500  1.0
  O  O23  1  0.90366300  0.18455900  0.19283500  1.0
  F  F24  1  0.00000000  0.28707500  0.69731400  1.0
  F  F25  1  0.20184200  0.70665800  0.29558600  1.0
  F  F26  1  0.79815800  0.70665800  0.29558600  1.0
  F  F27  1  0.70192000  0.20649900  0.19613400  1.0
  F  F28  1  0.29808000  0.20649900  0.19613400  1.0
  F  F29  1  0.50000000  0.19524000  0.20252000  1.0

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