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RuF3

Traditional Materials TRA

MP-ID: mp-7570 · Space group: R-3c (#167)

Basic Information

Formula
RuF3
MP-ID
mp-7570
Elements
2
Sites
8
Density
5.3808
g/cm³
Volume
97.56
ų
Cell a
5.3866
Å
Cell b
5.4326
Å
Cell c
5.3897
Å
α Angle
54.78
°
β Angle
54.23
°
γ Angle
54.87
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
24.35 3.6560 99.3 (1,0,1)
24.47 3.6376 100.0 (0,1,1)
24.52 3.6311 98.9 (1,1,0)
33.17 2.7012 42.5 (1,2,1)
33.50 2.6748 40.2 (1,1,2)
33.52 2.6733 40.5 (2,1,1)
36.04 2.4922 17.2 (1,-1,0)
36.08 2.4892 17.6 (0,1,-1)
36.59 2.4560 16.9 (1,0,-1)
39.33 2.2910 5.1 (2,2,2)
41.13 2.1949 5.4 (0,2,1)
41.19 2.1917 5.5 (1,2,0)
41.34 2.1838 5.3 (2,0,1)
41.36 2.1829 5.4 (1,0,2)
41.71 2.1657 5.2 (0,1,2)
41.75 2.1636 5.2 (2,1,0)
43.72 2.0707 19.1 (0,2,0)
44.43 2.0392 17.5 (2,0,0)
44.45 2.0382 17.4 (0,0,2)
49.89 1.8280 13.9 (2,0,2)
50.16 1.8188 14.2 (0,2,2)
50.25 1.8155 13.9 (2,2,0)
54.22 1.6917 16.4 (1,3,2)
54.29 1.6898 16.1 (2,3,1)
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Energy Properties

Formation Energy/atom
-1.88809
eV/atom
Energy/atom
-5.64263
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.5183
eV/atom
Volume/atom
12.19
ų
c/a Ratio
1.0006

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9990
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.020490
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
0.721
Family
Binary Alloy
Matrix Element
F · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7570
Reference Citation

The crystal structure and related material properties of RuF3 were obtained from the Materials Project database (MP-ID: mp-7570, 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_RuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38656340
_cell_length_b   5.43257084
_cell_length_c   5.38970900
_cell_angle_alpha   54.78311060
_cell_angle_beta   54.23491036
_cell_angle_gamma   54.87090727
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuF3
_chemical_formula_sum   'Ru2 F6'
_cell_volume   97.55957103
_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
  Ru  Ru0  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru1  1  -0.00000000  -0.00000000  0.00000000  1.0
  F  F2  1  0.75174293  0.08839778  0.40872681  1.0
  F  F3  1  0.09028086  0.41280687  0.74681499  1.0
  F  F4  1  0.59443780  0.24826295  0.90604421  1.0
  F  F5  1  0.90971914  0.58719313  0.25318501  1.0
  F  F6  1  0.24825707  0.91160222  0.59127319  1.0
  F  F7  1  0.40556220  0.75173705  0.09395579  1.0
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