FeOF

高熵材料 HEA 传统材料 TRA

MP-ID: mp-882928 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

FeOF

MP-ID

mp-882928

Elements

Sites

Density

4.3397

g/cm³

Volume

625.68

Å³

Cell a

3.0963

Cell b

14.1893

Cell c

14.2414

α Angle

89.98

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
18.76	4.7298	4.0	(0,3,0)
26.60	3.3511	100.0	(0,3,3)
26.61	3.3501	99.3	(0,3,-3)
34.59	2.5934	56.1	(1,0,3)
34.63	2.5906	54.3	(1,3,0)
37.91	2.3736	8.3	(0,0,6)
38.05	2.3649	6.8	(0,6,0)
39.63	2.2741	20.0	(1,3,3)
39.64	2.2738	17.1	(1,3,-3)
42.61	2.1217	4.3	(0,3,6)
42.62	2.1212	4.5	(0,3,-6)
42.71	2.1170	5.9	(0,6,3)
42.72	2.1165	5.7	(0,6,-3)
48.43	1.8794	3.7	(1,6,0)
52.27	1.7502	30.2	(1,3,6)
52.28	1.7499	29.8	(1,3,-6)
52.35	1.7476	28.2	(1,6,3)
52.36	1.7473	28.1	(1,6,-3)
54.79	1.6755	16.4	(0,6,6)
54.80	1.6751	15.6	(0,6,-6)
58.55	1.5766	2.1	(0,9,0)
59.73	1.5481	19.4	(2,0,0)
61.82	1.5008	4.2	(0,3,9)
61.83	1.5005	4.0	(0,3,-9)

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Energy Properties

Formation Energy/atom

-2.03165

eV/atom

Energy/atom

-7.14251

eV/atom

Energy above Hull

0.0937

eV/atom

Uncorrected Energy

-6.0075

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

4.5996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

88.5294

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.141490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.862%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9132

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeggmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-882928

Reference Citation

The crystal structure and related material properties of FeOF were obtained from the Materials Project database (MP-ID: mp-882928, 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_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09626400
_cell_length_b   14.18934500
_cell_length_c   14.24142161
_cell_angle_alpha   89.98327967
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeOF
_chemical_formula_sum   'Fe18 O18 F18'
_cell_volume   625.68199360
_cell_formula_units_Z   18
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  0.00000000  0.98622200  0.99839100  1.0
  Fe  Fe1  1  0.00000000  0.99891600  0.33302100  1.0
  Fe  Fe2  1  0.00000000  0.98754500  0.66263800  1.0
  Fe  Fe3  1  0.50000000  0.83189400  0.15058100  1.0
  Fe  Fe4  1  0.50000000  0.82793600  0.51653800  1.0
  Fe  Fe5  1  0.50000000  0.84719000  0.82940200  1.0
  Fe  Fe6  1  0.00000000  0.66126700  0.00382200  1.0
  Fe  Fe7  1  0.00000000  0.65466800  0.33116700  1.0
  Fe  Fe8  1  0.00000000  0.66147200  0.65767100  1.0
  Fe  Fe9  1  0.50000000  0.51441300  0.49860800  1.0
  Fe  Fe10  1  0.50000000  0.51282100  0.16413900  1.0
  Fe  Fe11  1  0.50000000  0.49899400  0.85077200  1.0
  Fe  Fe12  1  0.00000000  0.32714800  0.99158000  1.0
  Fe  Fe13  1  0.00000000  0.32056900  0.33134600  1.0
  Fe  Fe14  1  0.00000000  0.32240600  0.66603200  1.0
  Fe  Fe15  1  0.50000000  0.18472300  0.15901700  1.0
  Fe  Fe16  1  0.50000000  0.18205500  0.50030800  1.0
  Fe  Fe17  1  0.50000000  0.17889500  0.83184700  1.0
  O  O18  1  0.50000000  0.93820800  0.59728300  1.0
  O  O19  1  0.50000000  0.93524400  0.93579100  1.0
  O  O20  1  0.00000000  0.90116600  0.10641500  1.0
  O  O21  1  0.00000000  0.89810700  0.76509800  1.0
  O  O22  1  0.00000000  0.76643800  0.56752400  1.0
  O  O23  1  0.50000000  0.72965700  0.06156600  1.0
  O  O24  1  0.50000000  0.60309700  0.26911500  1.0
  O  O25  1  0.50000000  0.59833200  0.60659400  1.0
  O  O26  1  0.50000000  0.60614400  0.93433500  1.0
  O  O27  1  0.00000000  0.56106100  0.10079900  1.0
  O  O28  1  0.00000000  0.56682800  0.43671400  1.0
  O  O29  1  0.00000000  0.43433400  0.89996800  1.0
  O  O30  1  0.50000000  0.26682500  0.26929400  1.0
  O  O31  1  0.50000000  0.27038500  0.60353100  1.0
  O  O32  1  0.50000000  0.26638900  0.93554200  1.0
  O  O33  1  0.00000000  0.23498800  0.09878400  1.0
  O  O34  1  0.00000000  0.23067300  0.43611300  1.0
  O  O35  1  0.00000000  0.23062800  0.76815700  1.0
  F  F36  1  0.50000000  0.92891400  0.26900600  1.0
  F  F37  1  0.00000000  0.89642300  0.43417300  1.0
  F  F38  1  0.00000000  0.77039400  0.23485600  1.0
  F  F39  1  0.00000000  0.76986000  0.89215100  1.0
  F  F40  1  0.50000000  0.72960200  0.73567100  1.0
  F  F41  1  0.50000000  0.73744700  0.39725300  1.0
  F  F42  1  0.00000000  0.56433600  0.76955400  1.0
  F  F43  1  0.00000000  0.43337400  0.23547700  1.0
  F  F44  1  0.00000000  0.43431900  0.56495400  1.0
  F  F45  1  0.50000000  0.39711200  0.06947400  1.0
  F  F46  1  0.50000000  0.39845900  0.39974000  1.0
  F  F47  1  0.50000000  0.40347800  0.73014300  1.0
  F  F48  1  0.00000000  0.09925500  0.22998200  1.0
  F  F49  1  0.00000000  0.10227900  0.56683000  1.0
  F  F50  1  0.00000000  0.09934000  0.89848000  1.0
  F  F51  1  0.50000000  0.06700600  0.06611500  1.0
  F  F52  1  0.50000000  0.06504900  0.40391500  1.0
  F  F53  1  0.50000000  0.06571900  0.73272400  1.0

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