Cu3OF5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755255 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Cu3OF5

MP-ID

mp-755255

Elements

Sites

Density

4.8397

g/cm³

Volume

206.98

Å³

Cell a

4.6122

Cell b

5.8833

Cell c

7.6294

α Angle

88.86

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
27.34	3.2619	100.0	(1,1,-1)
32.41	2.7627	25.5	(0,2,1)
33.88	2.6456	34.8	(1,1,2)
35.30	2.5426	12.6	(0,0,3)
37.96	2.3701	10.8	(1,2,1)
39.05	2.3069	4.9	(0,2,-2)
39.06	2.3061	4.9	(2,0,0)
40.51	2.2267	6.6	(1,0,3)
43.88	2.0632	2.8	(1,2,-2)
43.89	2.0628	2.6	(2,1,-1)
50.58	1.8044	18.9	(1,3,0)
51.63	1.7704	14.2	(2,2,1)
53.66	1.7082	17.2	(2,0,3)
54.64	1.6797	14.6	(1,1,-4)
56.42	1.6309	18.5	(2,2,-2)
57.03	1.6149	10.4	(0,2,4)
62.57	1.4845	6.4	(1,3,3)
63.80	1.4589	5.4	(1,3,-3)
63.82	1.4586	5.0	(3,1,-1)
64.81	1.4386	5.1	(0,4,-1)
66.15	1.4126	7.1	(1,1,5)
67.47	1.3882	9.9	(3,1,2)
68.30	1.3734	1.5	(1,4,-1)
70.04	1.3433	5.1	(0,2,-5)

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Energy Properties

Formation Energy/atom

-1.59603

eV/atom

Energy/atom

-4.57586

eV/atom

Energy above Hull

0.0314

eV/atom

Uncorrected Energy

-4.2429

eV/atom

Volume/atom

11.50

Å³

c/a Ratio

1.6542

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9904

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019280

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

F-rich Multi-Component

Matrix Element

F · 0.556

Related Tasks

Related computation task IDs (2)

aaabzber aaadxovy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755255

Reference Citation

The crystal structure and related material properties of Cu3OF5 were obtained from the Materials Project database (MP-ID: mp-755255, 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_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61220700
_cell_length_b   5.88329400
_cell_length_c   7.62943713
_cell_angle_alpha   88.85585386
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3OF5
_chemical_formula_sum   'Cu6 O2 F10'
_cell_volume   206.98327007
_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  0.97296300  0.44252400  0.67490900  1.0
  Cu  Cu1  1  0.52364700  0.90520400  0.66618500  1.0
  Cu  Cu2  1  0.02364700  0.09479600  0.33381500  1.0
  Cu  Cu3  1  0.48732200  0.24500700  0.01055200  1.0
  Cu  Cu4  1  0.47296300  0.55747600  0.32509100  1.0
  Cu  Cu5  1  0.98732200  0.75499300  0.98944800  1.0
  O  O6  1  0.31186500  0.27713200  0.22580900  1.0
  O  O7  1  0.81186500  0.72286800  0.77419100  1.0
  F  F8  1  0.79773200  0.39282100  0.44307000  1.0
  F  F9  1  0.21573800  0.10897200  0.56454000  1.0
  F  F10  1  0.71573800  0.89102800  0.43546000  1.0
  F  F11  1  0.29773200  0.60717900  0.55693000  1.0
  F  F12  1  0.79665300  0.07183500  0.11196700  1.0
  F  F13  1  0.19232900  0.77157700  0.21482000  1.0
  F  F14  1  0.69232900  0.22842300  0.78518000  1.0
  F  F15  1  0.29665300  0.92816500  0.88803300  1.0
  F  F16  1  0.70175200  0.57426000  0.10421800  1.0
  F  F17  1  0.20175200  0.42574000  0.89578200  1.0

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