ZrCuF6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8096 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

ZrCuF6

MP-ID

mp-8096

Elements

Sites

Density

3.9058

g/cm³

Volume

114.26

Å³

Cell a

5.5794

Cell b

5.5794

Cell c

5.5794

α Angle

56.98

β Angle

56.98

γ Angle

56.98

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
20.29	4.3776	2.2	(1,0,0)
23.12	3.8475	100.0	(1,1,0)
32.15	2.7838	23.7	(2,1,1)
33.68	2.6614	8.6	(1,0,-1)
33.68	2.6614	4.3	(1,-1,0)
38.98	2.3107	11.2	(2,1,0)
41.25	2.1888	6.7	(2,0,0)
47.25	1.9237	19.1	(2,2,0)
52.20	1.7524	26.1	(3,2,1)
52.96	1.7289	1.0	(2,0,-1)
54.26	1.6905	14.7	(2,1,-1)
56.34	1.6330	4.7	(3,3,2)
59.27	1.5591	6.6	(3,1,0)
59.27	1.5591	3.3	(3,0,1)
60.23	1.5366	3.1	(1,1,-2)
60.23	1.5366	6.2	(2,-1,-1)
67.26	1.3919	2.0	(2,2,4)
67.26	1.3919	3.9	(4,2,2)
70.19	1.3409	1.3	(4,3,2)
70.43	1.3370	3.7	(4,3,3)
70.81	1.3307	2.5	(2,0,-2)
73.90	1.2825	2.3	(4,1,1)
75.61	1.2576	2.5	(1,0,-3)
75.61	1.2576	5.0	(3,0,-1)

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Energy Properties

Formation Energy/atom

-3.16724

eV/atom

Energy/atom

-6.18403

eV/atom

Energy above Hull

0.0119

eV/atom

Uncorrected Energy

-9.6707

eV/atom

Volume/atom

14.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008750

μB/Å³

Elastic Properties

K_VRH

13.999

GPa

G_VRH

6.777

GPa

Young's Modulus E

17.506

GPa

Poisson Ratio ν

0.292

Pugh Ratio K/G

2.066

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-3.227

Lame λ

9.481

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

2.0247

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0339

smaller = more stable mixing

VEC

5.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

F-rich Multi-Component

Matrix Element

F · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-3.2270

Homogeneous Poisson ν

0.2920

Debye Temperature

216.7

Sound Velocity

1,469.8

m/s

Homogeneity

0.2920

Related Tasks

Related computation task IDs (5)

aaadmqfx aaadsywz aaaeuulu aaafxiho aaagblnb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8096

Reference Citation

The crystal structure and related material properties of ZrCuF6 were obtained from the Materials Project database (MP-ID: mp-8096, 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_ZrCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57940525
_cell_length_b   5.57940525
_cell_length_c   5.57940554
_cell_angle_alpha   56.98076572
_cell_angle_beta   56.98076578
_cell_angle_gamma   56.98076344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuF6
_chemical_formula_sum   'Zr1 Cu1 F6'
_cell_volume   114.26351908
_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
  Zr  Zr0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  -0.00000000  0.00000000  1.0
  F  F2  1  0.64629645  0.85636130  0.24780898  1.0
  F  F3  1  0.14363870  0.75219102  0.35370355  1.0
  F  F4  1  0.24780898  0.64629645  0.85636130  1.0
  F  F5  1  0.35370355  0.14363870  0.75219102  1.0
  F  F6  1  0.75219102  0.35370355  0.14363870  1.0
  F  F7  1  0.85636130  0.24780898  0.64629645  1.0

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