Cu3OF5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755349 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cu3OF5

MP-ID

mp-755349

Elements

Sites

Density

4.8328

g/cm³

Volume

207.28

Å³

Cell a

7.5553

Cell b

4.6051

Cell c

5.9659

α Angle

87.40

β Angle

88.72

γ Angle

90.88

Space Group

P-1

Point Group

-1

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
14.87	5.9582	1.3	(0,0,1)
22.80	3.9001	1.3	(1,1,0)
26.70	3.3388	100.0	(1,-1,-1)
27.97	3.1900	88.8	(1,1,-1)
32.04	2.7933	53.7	(1,0,2)
33.79	2.6531	38.6	(2,1,1)
34.14	2.6265	30.8	(2,-1,1)
35.66	2.5175	22.7	(3,0,0)
36.68	2.4499	1.5	(0,1,-2)
37.03	2.4275	11.4	(1,1,2)
38.31	2.3495	8.0	(1,-1,2)
38.94	2.3131	8.9	(2,0,-2)
38.96	2.3117	2.9	(1,1,-2)
39.17	2.2999	9.0	(0,2,0)
40.57	2.2238	5.9	(3,-1,0)
41.16	2.1932	6.2	(3,1,0)
42.79	2.1134	1.6	(0,2,-1)
42.96	2.1054	1.8	(2,-1,-2)
43.12	2.0979	2.0	(1,-2,-1)
44.64	2.0298	1.7	(2,1,-2)
44.80	2.0230	1.8	(1,2,-1)
49.13	1.8545	20.0	(0,1,3)
49.94	1.8262	2.0	(2,2,-1)
50.46	1.8084	15.8	(1,2,2)

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Energy Properties

Formation Energy/atom

-1.59338

eV/atom

Energy/atom

-4.57321

eV/atom

Energy above Hull

0.0340

eV/atom

Uncorrected Energy

-4.2402

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

0.7896

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2240

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.001080

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

0.520

Family

F-rich Multi-Component

Matrix Element

F · 0.556

Related Tasks

Related computation task IDs (2)

aaabznsv aaaeabwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755349

Reference Citation

The crystal structure and related material properties of Cu3OF5 were obtained from the Materials Project database (MP-ID: mp-755349, 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   7.55532583
_cell_length_b   4.60509854
_cell_length_c   5.96593000
_cell_angle_alpha   87.40046648
_cell_angle_beta   88.72253987
_cell_angle_gamma   90.88273913
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3OF5
_chemical_formula_sum   'Cu6 O2 F10'
_cell_volume   207.27956799
_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  0.99990600  0.02628500  0.97295300  1.0
  Cu  Cu1  1  0.98922300  0.47715000  0.50966500  1.0
  Cu  Cu2  1  0.33342800  0.97371500  0.36038000  1.0
  Cu  Cu3  1  0.66666700  0.50000000  0.16666700  1.0
  Cu  Cu4  1  0.34411100  0.52285000  0.82366800  1.0
  Cu  Cu5  1  0.66666700  0.00000000  0.66666700  1.0
  O  O6  1  0.44636700  0.81259200  0.63772100  1.0
  O  O7  1  0.88696600  0.18740800  0.69561200  1.0
  F  F8  1  0.23259800  0.21582800  0.01789800  1.0
  F  F9  1  0.10073500  0.78417200  0.31543500  1.0
  F  F10  1  0.44687400  0.70515100  0.15421000  1.0
  F  F11  1  0.21369400  0.28512000  0.51701000  1.0
  F  F12  1  0.11963900  0.71488000  0.81632300  1.0
  F  F13  1  0.55657700  0.20282800  0.35007600  1.0
  F  F14  1  0.88645900  0.29484900  0.17912300  1.0
  F  F15  1  0.77404500  0.69446300  0.48986100  1.0
  F  F16  1  0.55928800  0.30553700  0.84347200  1.0
  F  F17  1  0.77675600  0.79717200  0.98325700  1.0

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