Fe4O5F3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-850880 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe4O5F3

MP-ID

mp-850880

Elements

Sites

Density

4.4172

g/cm³

Volume

270.95

Å³

Cell a

5.6161

Cell b

5.6161

Cell c

9.4007

α Angle

88.50

β Angle

88.50

γ Angle

66.10

Space Group

C2/m

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
9.41	9.3961	1.8	(0,0,1)
20.85	4.2608	3.8	(1,1,1)
21.38	4.1553	1.4	(1,1,-1)
26.39	3.3778	98.7	(1,1,2)
27.24	3.2736	100.0	(1,1,-2)
33.88	2.6457	2.0	(1,1,3)
34.95	2.5669	51.8	(2,0,0)
34.97	2.5658	55.7	(1,-1,2)
36.12	2.4870	3.9	(2,0,1)
38.26	2.3525	7.5	(2,2,0)
38.32	2.3490	8.9	(0,0,4)
39.73	2.2690	13.0	(2,0,2)
39.79	2.2654	1.4	(2,2,-1)
40.33	2.2366	16.6	(2,0,-2)
41.22	2.1898	1.4	(1,-1,3)
42.43	2.1304	6.0	(2,2,2)
42.47	2.1285	4.5	(1,1,4)
43.56	2.0776	1.7	(2,2,-2)
43.60	2.0758	2.1	(1,1,-4)
44.05	2.0558	1.7	(2,1,-3)
45.29	2.0022	4.6	(2,0,3)
47.61	1.9099	2.2	(2,2,3)
49.58	1.8387	3.7	(3,1,1)
50.08	1.8214	2.6	(3,1,-1)

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Energy Properties

Formation Energy/atom

-1.17405

eV/atom

Energy/atom

-6.53768

eV/atom

Energy above Hull

0.7756

eV/atom

Uncorrected Energy

-5.3839

eV/atom

Volume/atom

11.29

Å³

c/a Ratio

1.6739

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0356

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.417

Element Family

Metalloid-Nonmetal

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9588

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8807

smaller = more stable mixing

VEC

5.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9808

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlwr aaadwsva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850880

Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-850880, 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_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61608052
_cell_length_b   5.61608052
_cell_length_c   9.40071518
_cell_angle_alpha   88.49598457
_cell_angle_beta   88.49598457
_cell_angle_gamma   66.10214720
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   270.94963619
_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  0.96714200  0.96714200  0.74490900  1.0
  Fe  Fe1  1  0.03285800  0.03285800  0.25509100  1.0
  Fe  Fe2  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe5  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.51447800  0.51447800  0.26928200  1.0
  Fe  Fe7  1  0.48552200  0.48552200  0.73071800  1.0
  O  O8  1  0.16175600  0.16175600  0.09337000  1.0
  O  O9  1  0.34236800  0.34236800  0.89911400  1.0
  O  O10  1  0.34727500  0.34727500  0.40636900  1.0
  O  O11  1  0.14190000  0.64329900  0.64725500  1.0
  O  O12  1  0.64329900  0.14190000  0.64725500  1.0
  O  O13  1  0.35670100  0.85810000  0.35274500  1.0
  O  O14  1  0.85810000  0.35670100  0.35274500  1.0
  O  O15  1  0.65272500  0.65272500  0.59363100  1.0
  O  O16  1  0.65763200  0.65763200  0.10088600  1.0
  O  O17  1  0.83824400  0.83824400  0.90663000  1.0
  F  F18  1  0.14288000  0.14288000  0.60566100  1.0
  F  F19  1  0.66522200  0.16174900  0.15675800  1.0
  F  F20  1  0.16174900  0.66522200  0.15675800  1.0
  F  F21  1  0.33477800  0.83825100  0.84324200  1.0
  F  F22  1  0.83825100  0.33477800  0.84324200  1.0
  F  F23  1  0.85712000  0.85712000  0.39433900  1.0

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