Cu6OF11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760939 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cu6OF11

MP-ID

mp-760939

Elements

Sites

Density

5.0390

g/cm³

Volume

199.79

Å³

Cell a

9.6982

Cell b

4.5519

Cell c

4.5517

α Angle

91.23

β Angle

83.99

γ Angle

90.24

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
27.50	3.2434	100.0	(0,1,-1)
28.10	3.1757	96.5	(0,1,1)
32.43	2.7610	57.6	(3,0,1)
34.11	2.6283	32.4	(3,-1,0)
34.18	2.6233	32.0	(3,1,0)
35.92	2.5003	29.0	(3,0,-1)
37.87	2.3760	10.4	(3,-1,1)
38.38	2.3454	10.2	(3,1,1)
39.61	2.2754	13.0	(0,2,0)
39.84	2.2628	7.8	(0,0,2)
41.01	2.2007	6.9	(3,1,-1)
41.38	2.1821	6.9	(3,-1,-1)
44.17	2.0504	3.5	(0,2,-1)
44.97	2.0160	3.2	(0,2,1)
50.59	1.8043	22.6	(3,-1,2)
51.36	1.7791	20.3	(3,1,2)
51.68	1.7687	15.4	(3,-2,1)
52.49	1.7435	13.7	(3,2,1)
54.23	1.6914	16.6	(3,2,-1)
54.82	1.6745	15.4	(3,-2,-1)
55.54	1.6546	16.3	(3,1,-2)
56.17	1.6375	14.9	(3,-1,-2)
56.77	1.6217	19.4	(0,2,-2)
57.32	1.6075	22.8	(6,0,0)

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Energy Properties

Formation Energy/atom

-1.69898

eV/atom

Energy/atom

-4.51029

eV/atom

Energy above Hull

0.0202

eV/atom

Uncorrected Energy

-7.5286

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

0.4693

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035040

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

0.594

Family

F-rich Multi-Component

Matrix Element

F · 0.611

Related Tasks

Related computation task IDs (2)

aaabzbjc aaagbkdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760939

Reference Citation

The crystal structure and related material properties of Cu6OF11 were obtained from the Materials Project database (MP-ID: mp-760939, 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

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Raw CIF Data

# generated using pymatgen
data_Cu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.69820883
_cell_length_b   4.55190826
_cell_length_c   4.55173144
_cell_angle_alpha   91.22723893
_cell_angle_beta   83.98714395
_cell_angle_gamma   90.24450348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu6OF11
_chemical_formula_sum   'Cu6 O1 F11'
_cell_volume   199.78607988
_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  0.99785647  0.98200624  0.96357851  1.0
  Cu  Cu1  1  0.16079302  0.51314836  0.50086699  1.0
  Cu  Cu2  1  0.33108122  0.01158583  0.00050835  1.0
  Cu  Cu3  1  0.50176652  0.50464904  0.50637013  1.0
  Cu  Cu4  1  0.66859333  0.00338844  0.01203474  1.0
  Cu  Cu5  1  0.84337276  0.51042159  0.50807471  1.0
  O  O6  1  0.00146888  0.65244672  0.72184680  1.0
  F  F7  1  0.17406163  0.81764404  0.21095091  1.0
  F  F8  1  0.15859409  0.18049881  0.76626884  1.0
  F  F9  1  0.32265749  0.32404793  0.28452473  1.0
  F  F10  1  0.34355422  0.69508477  0.71806435  1.0
  F  F11  1  0.51213072  0.81305201  0.22386727  1.0
  F  F12  1  0.49200957  0.19884721  0.79181301  1.0
  F  F13  1  0.66444500  0.31587983  0.30157284  1.0
  F  F14  1  0.68111889  0.69164380  0.72300381  1.0
  F  F15  1  0.83943308  0.80383678  0.21935176  1.0
  F  F16  1  0.82095225  0.18739125  0.78305523  1.0
  F  F17  1  0.98610588  0.29442835  0.26424703  1.0

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