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Cu3OF5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760679 · Space group: P1 (#1)

Basic Information

Formula
Cu3OF5
MP-ID
mp-760679
Elements
3
Sites
18
Density
4.8981
g/cm³
Volume
204.52
ų
Cell a
5.5336
Å
Cell b
5.8794
Å
Cell c
6.9785
Å
α Angle
76.31
°
β Angle
73.19
°
γ Angle
72.55
°
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
26.47 3.3672 100.0 (1,-1,0)
28.13 3.1723 87.8 (1,1,2)
32.73 2.7359 47.3 (1,2,0)
33.87 2.6463 37.8 (0,1,-2)
34.69 2.5857 28.2 (2,1,0)
35.69 2.5160 22.7 (1,0,-2)
37.26 2.4132 11.0 (0,2,-1)
38.92 2.3139 9.4 (0,2,2)
39.10 2.3041 9.3 (2,0,2)
39.23 2.2962 8.3 (2,2,1)
40.64 2.2202 5.9 (2,0,-1)
41.09 2.1965 6.3 (0,0,3)
42.67 2.1191 2.0 (1,-2,-1)
42.79 2.1134 2.1 (2,-1,1)
44.87 2.0202 3.3 (1,2,3)
44.98 2.0152 3.3 (2,1,3)
49.42 1.8442 18.9 (0,3,0)
50.31 1.8136 16.1 (1,-2,2)
51.98 1.7592 16.5 (2,3,2)
53.42 1.7152 11.5 (3,2,2)
53.59 1.7101 17.0 (3,0,0)
54.23 1.6914 15.1 (2,-1,-2)
54.33 1.6885 16.2 (1,0,4)
54.50 1.6836 21.2 (2,-2,0)
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Energy Properties

Formation Energy/atom
-1.59669
eV/atom
Energy/atom
-4.57652
eV/atom
Energy above Hull
0.0307
eV/atom
Uncorrected Energy
-4.2435
eV/atom
Volume/atom
11.36
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
FiM
Mag. Sites
7
Magnetization/Volume
0.009780
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.832%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9524
smaller = more stable mixing
VEC
6.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.522
Family
F-rich Multi-Component
Matrix Element
F · 0.556

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-760679
Reference Citation

The crystal structure and related material properties of Cu3OF5 were obtained from the Materials Project database (MP-ID: mp-760679, 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_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53355400
_cell_length_b   5.87940589
_cell_length_c   6.97849742
_cell_angle_alpha   76.31030106
_cell_angle_beta   73.18834134
_cell_angle_gamma   72.54601082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3OF5
_chemical_formula_sum   'Cu6 O2 F10'
_cell_volume   204.51568326
_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
  Cu  Cu0  1  0.99572100  0.99976000  0.99673100  1.0
  Cu  Cu1  1  0.98227000  0.98041200  0.49932700  1.0
  Cu  Cu2  1  0.67569100  0.67286500  0.34128300  1.0
  Cu  Cu3  1  0.65397000  0.65260100  0.82101800  1.0
  Cu  Cu4  1  0.33639800  0.33744200  0.15487800  1.0
  Cu  Cu5  1  0.33945100  0.33687000  0.67668000  1.0
  O  O6  1  0.76384200  0.75741300  0.53956100  1.0
  O  O7  1  0.43153400  0.43407200  0.87363800  1.0
  F  F8  1  0.89527400  0.89397600  0.79932600  1.0
  F  F9  1  0.58482900  0.58597800  0.12784800  1.0
  F  F10  1  0.35275200  0.94992800  0.84513500  1.0
  F  F11  1  0.31642200  0.72551800  0.48432900  1.0
  F  F12  1  0.98320500  0.38005700  0.82256100  1.0
  F  F13  1  0.03087300  0.61600500  0.18091600  1.0
  F  F14  1  0.69065100  0.28008800  0.51922600  1.0
  F  F15  1  0.63645000  0.05900000  0.15116100  1.0
  F  F16  1  0.24282300  0.24752300  0.45830400  1.0
  F  F17  1  0.08784400  0.09049000  0.20807600  1.0
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