Cu6OF11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779105 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cu6OF11

MP-ID

mp-779105

Elements

Sites

Density

5.0645

g/cm³

Volume

198.78

Å³

Cell a

3.2030

Cell b

10.2636

Cell c

6.3797

α Angle

107.80

β Angle

86.88

γ Angle

86.70

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
27.47	3.2474	100.0	(0,3,0)
28.01	3.1851	97.2	(0,1,-2)
32.76	2.7339	51.9	(1,1,1)
34.09	2.6302	37.6	(1,2,-1)
34.62	2.5909	32.7	(1,-2,1)
35.87	2.5037	26.1	(1,-1,-1)
37.97	2.3695	10.9	(1,3,0)
38.87	2.3170	9.5	(1,-1,2)
39.61	2.2751	9.3	(0,2,2)
39.66	2.2727	10.3	(0,4,-2)
41.13	2.1948	6.8	(1,1,-2)
41.20	2.1913	6.6	(1,-3,0)
44.17	2.0505	1.7	(0,4,1)
44.20	2.0492	2.2	(0,5,-1)
44.90	2.0189	2.0	(0,0,3)
44.93	2.0177	2.5	(0,3,-3)
50.68	1.8011	20.3	(1,4,1)
51.64	1.7699	16.2	(1,5,-1)
51.73	1.7673	19.6	(1,0,3)
53.05	1.7263	14.4	(1,-3,3)
54.48	1.6844	17.5	(1,3,-3)
54.59	1.6812	17.2	(1,-5,1)
55.45	1.6571	15.3	(1,-4,-1)
55.70	1.6502	14.1	(1,0,-3)

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Energy Properties

Formation Energy/atom

-1.69786

eV/atom

Energy/atom

-4.50917

eV/atom

Energy above Hull

0.0213

eV/atom

Uncorrected Energy

-7.5292

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.9918

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9918

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.025110

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.593

Family

F-rich Multi-Component

Matrix Element

F · 0.611

Related Tasks

Related computation task IDs (2)

aaabzlxd aaagbilc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779105

Reference Citation

The crystal structure and related material properties of Cu6OF11 were obtained from the Materials Project database (MP-ID: mp-779105, 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…

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Raw CIF Data

# generated using pymatgen
data_Cu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.20297665
_cell_length_b   10.26355441
_cell_length_c   6.37966956
_cell_angle_alpha   107.80330713
_cell_angle_beta   86.88185883
_cell_angle_gamma   86.69955229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu6OF11
_chemical_formula_sum   'Cu6 O1 F11'
_cell_volume   198.77754667
_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  0.49946264  0.66478382  0.83218968  1.0
  Cu  Cu1  1  0.48620007  0.00066007  0.47956867  1.0
  Cu  Cu2  1  0.50202502  0.33575116  0.16790470  1.0
  Cu  Cu3  1  0.00064751  0.66940217  0.33437757  1.0
  Cu  Cu4  1  -0.00042967  0.33135473  0.66557620  1.0
  Cu  Cu5  1  0.00242380  0.00121453  0.01184192  1.0
  O  O6  1  -0.00560918  0.99383313  0.29800116  1.0
  F  F7  1  0.96804924  0.66331033  0.62911292  1.0
  F  F8  1  -0.02682869  0.33311089  0.96380345  1.0
  F  F9  1  0.45799616  0.86172719  0.92577765  1.0
  F  F10  1  0.52972879  0.46820345  0.73517856  1.0
  F  F11  1  0.52305494  0.80228018  0.40526234  1.0
  F  F12  1  0.47251799  0.19698715  0.59845591  1.0
  F  F13  1  0.47207887  0.53193199  0.26400524  1.0
  F  F14  1  0.54809881  0.13957580  0.07613160  1.0
  F  F15  1  0.02835515  0.66624965  0.03517403  1.0
  F  F16  1  0.00818962  0.00216047  0.70608815  1.0
  F  F17  1  0.03403893  0.33746528  0.37154824  1.0

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