Cu2OF2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-759897 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Cu2OF2

MP-ID

mp-759897

Elements

Sites

Density

3.6342

g/cm³

Volume

165.48

Å³

Cell a

6.4896

Cell b

6.4896

Cell c

6.4896

α Angle

127.84

β Angle

127.84

γ Angle

76.88

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

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
17.83	4.9757	100.0	(1,0,-1)
28.24	3.1601	2.7	(2,0,-1)
30.69	2.9136	12.0	(2,1,-2)
31.35	2.8529	6.2	(1,-1,1)
35.32	2.5415	4.6	(2,2,-2)
36.10	2.4878	49.0	(2,0,-2)
36.30	2.4750	17.1	(2,-1,-1)
44.44	2.0384	18.8	(3,0,-2)
44.93	2.0173	4.9	(2,-2,0)
47.47	1.9152	4.3	(3,2,-3)
47.94	1.8977	2.9	(3,1,-3)
48.71	1.8695	6.6	(2,-1,-2)
55.40	1.6586	2.3	(3,0,-3)
58.00	1.5901	6.9	(4,1,-3)
58.41	1.5801	20.3	(4,0,-2)
59.08	1.5637	4.0	(3,-2,-1)
63.90	1.4568	8.3	(4,2,-4)
65.05	1.4339	5.3	(4,-1,-2)
65.43	1.4265	6.8	(2,-2,2)
66.43	1.4074	2.6	(4,3,-4)
67.43	1.3890	1.4	(4,1,-4)
68.42	1.3712	4.2	(3,-2,-2)
73.99	1.2812	1.8	(4,-1,-3)
74.70	1.2707	2.2	(4,4,-4)

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Energy Properties

Formation Energy/atom

-1.43323

eV/atom

Energy/atom

-4.82834

eV/atom

Energy above Hull

0.0304

eV/atom

Uncorrected Energy

-4.5061

eV/atom

Volume/atom

16.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9947

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024140

μB/Å³

Elastic Properties

K_VRH

45.218

GPa

G_VRH

7.397

GPa

Young's Modulus E

21.044

GPa

Poisson Ratio ν

0.422

Pugh Ratio K/G

6.113

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-39.777

Lame λ

40.287

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.184%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9515

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.533

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-39.7770

Homogeneous Poisson ν

0.4220

Debye Temperature

212.9

Sound Velocity

1,619.9

m/s

Homogeneity

0.4220

Related Tasks

Related computation task IDs (4)

aaadojou aaaduooh aaadxixn aaaeqhcv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759897

Reference Citation

The crystal structure and related material properties of Cu2OF2 were obtained from the Materials Project database (MP-ID: mp-759897, 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_Cu2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48957433
_cell_length_b   6.48957433
_cell_length_c   6.48957433
_cell_angle_alpha   127.84107100
_cell_angle_beta   127.84107100
_cell_angle_gamma   76.88262850
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2OF2
_chemical_formula_sum   'Cu4 O2 F4'
_cell_volume   165.48398173
_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  0.87500000  0.12500000  0.75000000  1.0
  Cu  Cu1  1  0.37500000  0.12500000  0.25000000  1.0
  Cu  Cu2  1  0.87500000  0.12500000  0.25000000  1.0
  Cu  Cu3  1  0.87500000  0.62500000  0.75000000  1.0
  O  O4  1  0.75000000  0.25000000  0.50000000  1.0
  O  O5  1  0.00000000  0.00000000  0.00000000  1.0
  F  F6  1  0.25414500  0.25414500  0.00000000  1.0
  F  F7  1  0.00414500  0.50414500  0.50000000  1.0
  F  F8  1  0.74585500  0.74585500  0.00000000  1.0
  F  F9  1  0.49585500  0.99585500  0.50000000  1.0

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