Fe7O8

传统材料 TRA

MP-ID: mp-32939 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Fe7O8

MP-ID

mp-32939

Elements

Sites

Density

5.2808

g/cm³

Volume

163.17

Å³

Cell a

6.1337

Cell b

6.1337

Cell c

6.1337

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
17.71	5.0081	20.5	(1,1,1)
20.48	4.3371	8.0	(1,1,0)
29.12	3.0668	6.4	(2,1,1)
34.29	2.6154	7.7	(2,2,1)
35.86	2.5041	56.9	(2,2,2)
41.65	2.1686	100.0	(2,2,0)
45.58	1.9900	2.2	(3,2,2)
46.84	1.9396	3.5	(3,2,1)
51.62	1.7706	2.5	(3,3,2)
55.01	1.6694	3.5	(3,3,3)
60.36	1.5334	56.8	(4,2,2)
63.44	1.4662	3.1	(4,3,2)
64.45	1.4457	1.5	(4,3,3)
72.25	1.3077	22.8	(4,4,2)
76.01	1.2520	17.3	(4,4,4)
78.79	1.2146	1.6	(5,3,3)
86.10	1.1293	1.2	(5,4,2)

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Energy Properties

Formation Energy/atom

-1.45877

eV/atom

Energy/atom

-8.05036

eV/atom

Energy above Hull

0.0979

eV/atom

Uncorrected Energy

-6.6312

eV/atom

Volume/atom

10.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9919

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.110260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

N/A

Solute Fraction

0.467

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

Binary Alloy

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (2)

aaadcjuc aaaduwou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-32939

Reference Citation

The crystal structure and related material properties of Fe7O8 were obtained from the Materials Project database (MP-ID: mp-32939, 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_Fe7O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13364645
_cell_length_b   6.13364645
_cell_length_c   6.13364645
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7O8
_chemical_formula_sum   'Fe7 O8'
_cell_volume   163.17034065
_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  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe4  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.25000000  0.25000000  0.25000000  1.0
  O  O8  1  0.73648200  0.26351800  0.26351800  1.0
  O  O9  1  0.26351800  0.26351800  0.73648200  1.0
  O  O10  1  0.26351800  0.73648200  0.26351800  1.0
  O  O11  1  0.73648200  0.26351800  0.73648200  1.0
  O  O12  1  0.73648200  0.73648200  0.26351800  1.0
  O  O13  1  0.26351800  0.73648200  0.73648200  1.0
  O  O14  1  0.75000000  0.75000000  0.75000000  1.0

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