Basic Information
Formula
Fe4O7F
MP-ID
mp-997553
Elements
3
Sites
24
Density
4.5639
g/cm³
Volume
257.87
ų
Cell a
5.9968
Å
Cell b
4.6428
Å
Cell c
9.2669
Å
α Angle
88.13
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.75 | 3.3327 | 99.4 | (0,1,2) |
| 27.65 | 3.2257 | 100.0 | (0,1,-2) |
| 35.65 | 2.5184 | 51.7 | (2,1,0) |
| 35.67 | 2.5169 | 52.6 | (2,0,2) |
| 37.58 | 2.3931 | 1.4 | (1,1,3) |
| 38.81 | 2.3202 | 10.2 | (0,2,0) |
| 38.89 | 2.3155 | 9.9 | (0,0,4) |
| 40.47 | 2.2290 | 13.9 | (2,1,2) |
| 41.10 | 2.1962 | 13.1 | (2,1,-2) |
| 43.03 | 2.1020 | 2.6 | (0,2,2) |
| 43.09 | 2.0994 | 2.4 | (0,1,4) |
| 44.23 | 2.0478 | 2.6 | (0,2,-2) |
| 44.28 | 2.0454 | 2.4 | (0,1,-4) |
| 45.74 | 1.9837 | 1.2 | (1,2,2) |
| 45.79 | 1.9815 | 1.3 | (1,1,4) |
| 53.22 | 1.7212 | 28.0 | (2,2,2) |
| 53.27 | 1.7198 | 28.4 | (2,1,4) |
| 54.24 | 1.6911 | 28.5 | (2,2,-2) |
| 54.29 | 1.6897 | 29.1 | (2,1,-4) |
| 55.11 | 1.6664 | 14.9 | (0,2,4) |
| 57.11 | 1.6129 | 15.8 | (0,2,-4) |
| 57.78 | 1.5956 | 1.2 | (2,2,3) |
| 61.89 | 1.4992 | 16.2 | (4,0,0) |
| 62.70 | 1.4817 | 4.0 | (0,3,2) |
Energy Properties
Formation Energy/atom
-1.46044
eV/atom
Energy/atom
-7.32964
eV/atom
Energy above Hull
0.1378
eV/atom
Uncorrected Energy
-6.1384
eV/atom
Volume/atom
10.74
ų
c/a Ratio
1.5453
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
34.2486
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.132810
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
N/A
Solute Fraction
0.417
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.417
Family
O-rich Multi-Component
Matrix Element
O · 0.583
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997553
Reference Citation
The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-997553, 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_Fe4O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99679900
_cell_length_b 4.64283200
_cell_length_c 9.26691834
_cell_angle_alpha 88.13092055
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4O7F
_chemical_formula_sum 'Fe8 O14 F2'
_cell_volume 257.87347668
_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 0.99509800 0.98191200 0.74258100 1.0
Fe Fe1 1 0.50490200 0.98191200 0.74258100 1.0
Fe Fe2 1 0.00490200 0.01808800 0.25741900 1.0
Fe Fe3 1 0.49509800 0.01808800 0.25741900 1.0
Fe Fe4 1 0.25000000 0.50220700 0.50068900 1.0
Fe Fe5 1 0.75000000 0.49779300 0.49931100 1.0
Fe Fe6 1 0.25000000 0.52912300 0.01481700 1.0
Fe Fe7 1 0.75000000 0.47087700 0.98518300 1.0
O O8 1 0.25000000 0.21096100 0.35419500 1.0
O O9 1 0.75000000 0.19468600 0.34715700 1.0
O O10 1 0.75000000 0.17267400 0.83789000 1.0
O O11 1 0.00145700 0.30508000 0.59548300 1.0
O O12 1 0.49854300 0.30508000 0.59548300 1.0
O O13 1 0.99842000 0.31405200 0.09683300 1.0
O O14 1 0.50158000 0.31405200 0.09683300 1.0
O O15 1 0.99854300 0.69492000 0.40451700 1.0
O O16 1 0.50145700 0.69492000 0.40451700 1.0
O O17 1 0.00158000 0.68594800 0.90316700 1.0
O O18 1 0.49842000 0.68594800 0.90316700 1.0
O O19 1 0.25000000 0.80531400 0.65284300 1.0
O O20 1 0.75000000 0.78903900 0.64580500 1.0
O O21 1 0.25000000 0.82732600 0.16211000 1.0
F F22 1 0.25000000 0.18858800 0.84812300 1.0
F F23 1 0.75000000 0.81141200 0.15187700 1.0
