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OF3

Traditional Materials TRA

MP-ID: mp-974002 · Space group: P1 (#1)

Basic Information

Formula
OF3
MP-ID
mp-974002
Elements
2
Sites
8
Density
2.3616
g/cm³
Volume
102.65
ų
Cell a
2.9338
Å
Cell b
6.3079
Å
Cell c
6.3540
Å
α Angle
60.82
°
β Angle
89.06
°
γ Angle
89.18
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.98 5.5474 64.9 (0,0,1)
16.09 5.5073 90.8 (0,1,0)
16.24 5.4589 74.7 (0,1,1)
28.10 3.1761 27.7 (0,1,2)
28.30 3.1535 4.5 (0,2,1)
30.47 2.9333 25.7 (1,0,0)
32.27 2.7737 56.7 (0,0,2)
32.52 2.7537 41.6 (0,2,0)
32.81 2.7295 82.3 (0,2,2)
34.43 2.6048 9.1 (1,0,1)
34.45 2.6033 16.8 (1,1,1)
34.54 2.5969 7.9 (1,1,0)
34.75 2.5817 39.4 (1,0,-1)
34.75 2.5812 100.0 (1,-1,0)
34.98 2.5649 41.0 (1,-1,-1)
41.56 2.1729 63.0 (1,1,2)
41.75 2.1634 3.6 (1,2,1)
41.79 2.1616 21.0 (1,1,-1)
42.29 2.1373 11.9 (1,-1,-2)
42.39 2.1325 20.1 (1,-2,-1)
43.08 2.1000 18.9 (0,1,-2)
43.22 2.0934 21.6 (0,2,-1)
43.37 2.0865 10.0 (0,1,3)
43.68 2.0722 31.3 (0,2,3)
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Energy Properties

Formation Energy/atom
-0.15676
eV/atom
Energy/atom
-2.82968
eV/atom
Energy above Hull
0.2149
eV/atom
Uncorrected Energy
-2.3114
eV/atom
Volume/atom
12.83
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.019480
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.498
Family
Binary Alloy
Matrix Element
F · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974002
Reference Citation

The crystal structure and related material properties of OF3 were obtained from the Materials Project database (MP-ID: mp-974002, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93380700
_cell_length_b   6.30790824
_cell_length_c   6.35404212
_cell_angle_alpha   60.82158243
_cell_angle_beta   89.06033677
_cell_angle_gamma   89.17794525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OF3
_chemical_formula_sum   'O2 F6'
_cell_volume   102.65118285
_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
  O  O0  1  0.00667800  0.35174700  0.32099100  1.0
  O  O1  1  0.94049800  0.57298700  0.74429500  1.0
  F  F2  1  0.62609200  0.20464900  0.16750900  1.0
  F  F3  1  0.79545800  0.23300200  0.55149000  1.0
  F  F4  1  0.87085000  0.60068100  0.21867900  1.0
  F  F5  1  0.33332900  0.83822800  0.74623000  1.0
  F  F6  1  0.24642800  0.83374000  0.44391500  1.0
  F  F7  1  0.18067100  0.36496700  0.80689200  1.0
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