Cu3OF5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760891 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cu3OF5

MP-ID

mp-760891

Elements

Sites

Density

4.9186

g/cm³

Volume

203.66

Å³

Cell a

7.5126

Cell b

4.5946

Cell c

5.9140

α Angle

93.74

β Angle

89.24

γ Angle

89.29

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
19.26	4.6086	1.1	(1,0,-1)
19.36	4.5844	1.0	(0,1,0)
26.60	3.3509	100.0	(1,1,-1)
28.26	3.1580	87.1	(1,-1,-1)
32.45	2.7595	50.1	(1,0,2)
33.85	2.6479	37.4	(2,-1,1)
34.65	2.5888	29.0	(2,1,1)
35.87	2.5037	21.7	(3,0,0)
37.07	2.4253	11.4	(1,-1,2)
39.03	2.3075	8.8	(1,1,2)
39.09	2.3043	9.3	(2,0,-2)
39.31	2.2922	9.2	(0,2,0)
40.84	2.2097	5.7	(3,1,0)
41.32	2.1852	6.0	(3,-1,0)
42.87	2.1096	2.1	(2,1,-2)
43.02	2.1026	2.1	(1,2,-1)
45.07	2.0116	3.5	(2,-1,-2)
45.21	2.0056	3.5	(1,-2,-1)
46.15	1.9669	1.0	(0,0,3)
49.20	1.8520	19.7	(0,1,-3)
50.30	1.8141	16.1	(1,-2,2)
51.76	1.7662	16.9	(0,1,3)
53.38	1.7164	11.5	(1,2,2)
53.87	1.7020	17.2	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.59506

eV/atom

Energy/atom

-4.57489

eV/atom

Energy above Hull

0.0323

eV/atom

Uncorrected Energy

-4.2419

eV/atom

Volume/atom

11.31

Å³

c/a Ratio

0.7872

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0454

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005130

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

0.521

Family

F-rich Multi-Component

Matrix Element

F · 0.556

Related Tasks

Related computation task IDs (2)

aaabzbbv aaaeacdk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760891

Reference Citation

The crystal structure and related material properties of Cu3OF5 were obtained from the Materials Project database (MP-ID: mp-760891, 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   7.51255887
_cell_length_b   4.59455407
_cell_length_c   5.91396840
_cell_angle_alpha   93.73918969
_cell_angle_beta   89.23723719
_cell_angle_gamma   89.29177920
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3OF5
_chemical_formula_sum   'Cu6 O2 F10'
_cell_volume   203.66110898
_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  0.00742300  0.98164200  0.99043200  1.0
  Cu  Cu1  1  0.99285300  0.53031000  0.52435800  1.0
  Cu  Cu2  1  0.33068800  0.00492900  0.33199600  1.0
  Cu  Cu3  1  0.67687900  0.51303200  0.19162500  1.0
  Cu  Cu4  1  0.32449200  0.51095600  0.83584100  1.0
  Cu  Cu5  1  0.66871500  0.98673300  0.65880200  1.0
  O  O6  1  0.10651200  0.69617000  0.79949000  1.0
  O  O7  1  0.77239400  0.69894100  0.47196800  1.0
  F  F8  1  0.22311100  0.20030000  0.01154400  1.0
  F  F9  1  0.11374800  0.79888000  0.31417100  1.0
  F  F10  1  0.44436200  0.70212400  0.14678600  1.0
  F  F11  1  0.21950200  0.30353300  0.51879700  1.0
  F  F12  1  0.55113200  0.20802000  0.34697400  1.0
  F  F13  1  0.44518300  0.79541800  0.65030100  1.0
  F  F14  1  0.90181500  0.28629500  0.18790700  1.0
  F  F15  1  0.55599700  0.29716200  0.85343000  1.0
  F  F16  1  0.88279400  0.19481400  0.68077900  1.0
  F  F17  1  0.78240000  0.79074200  0.98479900  1.0

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