ZrCuHg2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30583 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrCuHg2

MP-ID

mp-30583

Elements

Sites

Density

11.9719

g/cm³

Volume

77.11

Å³

Cell a

4.7776

Cell b

4.7776

Cell c

4.7776

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
22.80	3.9009	20.6	(1,1,1)
37.66	2.3888	100.0	(2,1,1)
44.47	2.0372	11.7	(2,2,1)
54.31	1.6892	17.3	(2,2,0)
59.65	1.5501	5.2	(3,2,2)
67.97	1.3792	35.3	(3,3,2)
72.72	1.3003	4.0	(3,3,1)
80.40	1.1944	11.2	(4,2,2)
84.91	1.1421	4.3	(4,3,2)

Get direct link

Energy Properties

Formation Energy/atom

0.04508

eV/atom

Energy/atom

-3.27148

eV/atom

Energy above Hull

0.1575

eV/atom

Uncorrected Energy

-3.2715

eV/atom

Volume/atom

19.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4870

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.029%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2787

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.549

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.404

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.500

Related Tasks

Related computation task IDs (5)

aaadeaoj aaadmtyj aaadsppp aaaeuqmr aaafcatp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30583

Reference Citation

The crystal structure and related material properties of ZrCuHg2 were obtained from the Materials Project database (MP-ID: mp-30583, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZrCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77762636
_cell_length_b   4.77762636
_cell_length_c   4.77762636
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuHg2
_chemical_formula_sum   'Zr1 Cu1 Hg2'
_cell_volume   77.11192590
_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  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1.0
  Hg  Hg2  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg3  1  0.25000000  0.25000000  0.25000000  1.0

Get direct link