OF3

传统材料 TRA

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

Materials Project API

Basic Information

Formula

OF3

MP-ID

mp-974002

Elements

Sites

Density

2.3616

g/cm³

Volume

102.65

Å³

Cell a

2.9338

Cell b

6.3079

Cell c

6.3540

α Angle

60.82

β Angle

89.06

γ Angle

89.18

Space Group

Point Group

Crystal System

Triclinic

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
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)

Get direct link

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

Å³

c/a Ratio

2.1658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

Binary Alloy

Matrix Element

F · 0.750

Related Tasks

Related computation task IDs (5)

aaacmxks aaadohev aaadvriy aaaegbtl aaaepxqh

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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

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

Get direct link