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Cu6OF11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-752933 · Space group: P1 (#1)

Basic Information

Formula
Cu6OF11
MP-ID
mp-752933
Elements
3
Sites
18
Density
4.7244
g/cm³
Volume
213.09
ų
Cell a
4.6443
Å
Cell b
5.4348
Å
Cell c
8.4564
Å
α Angle
87.18
°
β Angle
88.32
°
γ Angle
89.39
°
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
26.75 3.3325 100.0 (1,1,1)
27.41 3.2542 95.1 (1,-1,-1)
31.80 2.8142 50.4 (0,0,3)
33.35 2.6868 37.5 (1,-1,2)
33.89 2.6449 31.3 (1,1,-2)
35.23 2.5477 23.8 (0,2,-1)
36.87 2.4378 11.4 (1,0,3)
37.86 2.3764 9.3 (1,0,-3)
38.55 2.3355 9.7 (0,2,2)
38.80 2.3211 9.8 (2,0,0)
40.38 2.2335 6.5 (1,-2,1)
40.39 2.2334 6.4 (1,2,-1)
42.93 2.1066 2.1 (1,2,2)
43.10 2.0986 2.1 (2,1,1)
43.80 2.0667 2.5 (1,-2,-2)
43.97 2.0592 2.6 (2,-1,-1)
49.03 1.8580 20.4 (1,1,4)
50.21 1.8171 19.3 (1,-1,-4)
50.23 1.8165 16.7 (2,0,3)
51.77 1.7659 13.9 (2,0,-3)
53.40 1.7159 17.5 (2,-2,1)
53.40 1.7157 17.4 (2,2,-1)
54.24 1.6911 15.0 (1,3,0)
54.61 1.6806 13.5 (1,-3,0)
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Energy Properties

Formation Energy/atom
-1.70131
eV/atom
Energy/atom
-4.51262
eV/atom
Energy above Hull
0.0178
eV/atom
Uncorrected Energy
-4.1921
eV/atom
Volume/atom
11.84
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
5.0011
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.023470
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.611
Element Family
Metalloid-Nonmetal
Solute Fraction
0.389
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8277
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8818
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.608%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9670
smaller = more stable mixing
VEC
6.944
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7534
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.596
Family
F-rich Multi-Component
Matrix Element
F · 0.611

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752933
Reference Citation

The crystal structure and related material properties of Cu6OF11 were obtained from the Materials Project database (MP-ID: mp-752933, 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_Cu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64432700
_cell_length_b   5.43483804
_cell_length_c   8.45641735
_cell_angle_alpha   87.17741839
_cell_angle_beta   88.32340664
_cell_angle_gamma   89.39394258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu6OF11
_chemical_formula_sum   'Cu6 O1 F11'
_cell_volume   213.09067821
_cell_formula_units_Z   1
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  0.00287600  0.99910100  0.00120400  1.0
  Cu  Cu1  1  0.52295700  0.49908100  0.98143400  1.0
  Cu  Cu2  1  0.98766800  0.34253800  0.67416500  1.0
  Cu  Cu3  1  0.51162300  0.81796900  0.66943800  1.0
  Cu  Cu4  1  0.49544500  0.16879100  0.33517000  1.0
  Cu  Cu5  1  0.99882400  0.66601600  0.33070500  1.0
  O  O6  1  0.69978400  0.54154700  0.76091600  1.0
  F  F7  1  0.20238300  0.29046600  0.91510700  1.0
  F  F8  1  0.79288200  0.04762600  0.75299300  1.0
  F  F9  1  0.29968800  0.79739700  0.90695900  1.0
  F  F10  1  0.29129500  0.12362700  0.58424900  1.0
  F  F11  1  0.19496200  0.62168100  0.58066900  1.0
  F  F12  1  0.79537400  0.37489700  0.41752500  1.0
  F  F13  1  0.69667600  0.87313400  0.42674900  1.0
  F  F14  1  0.30374000  0.46151000  0.23648400  1.0
  F  F15  1  0.70200300  0.20540000  0.08992000  1.0
  F  F16  1  0.20274000  0.96053900  0.24629200  1.0
  F  F17  1  0.79907800  0.70867900  0.09002100  1.0
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