HfCuHg2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30582 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HfCuHg2

MP-ID

mp-30582

Elements

Sites

Density

14.0731

g/cm³

Volume

75.90

Å³

Cell a

4.7524

Cell b

4.7524

Cell c

4.7524

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 12)

2θ	d (Å)	I	hkl
22.92	3.8803	9.8	(1,1,1)
26.52	3.3604	3.4	(1,1,0)
37.86	2.3762	100.0	(2,1,1)
44.72	2.0264	5.5	(2,2,1)
46.83	1.9402	1.0	(2,2,2)
54.62	1.6802	17.4	(2,2,0)
60.00	1.5419	2.4	(3,2,2)
61.72	1.5028	1.4	(3,2,1)
68.38	1.3719	35.6	(3,3,2)
73.17	1.2934	1.9	(3,3,3)
80.91	1.1881	11.4	(4,2,2)
85.47	1.1360	2.1	(4,3,2)

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Energy Properties

Formation Energy/atom

0.14486

eV/atom

Energy/atom

-3.52407

eV/atom

Energy above Hull

0.2338

eV/atom

Uncorrected Energy

-3.5241

eV/atom

Volume/atom

18.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

105.976

GPa

G_VRH

17.253

GPa

Young's Modulus E

49.095

GPa

Poisson Ratio ν

0.423

Pugh Ratio K/G

6.142

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

7.068

Lame λ

94.474

GPa

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

0.5672

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.867%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2915

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.509

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.353

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

7.0680

Homogeneous Poisson ν

0.4230

Debye Temperature

140.3

Sound Velocity

1,257.3

m/s

Homogeneity

0.4230

Related Tasks

Related computation task IDs (5)

aaadmkje aaadsxhu aaaeutki aaafaljc aaafdiyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30582

Reference Citation

The crystal structure and related material properties of HfCuHg2 were obtained from the Materials Project database (MP-ID: mp-30582, 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…

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Raw CIF Data

# generated using pymatgen
data_HfCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75237558
_cell_length_b   4.75237558
_cell_length_c   4.75237558
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuHg2
_chemical_formula_sum   'Hf1 Cu1 Hg2'
_cell_volume   75.89571718
_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
  Hf  Hf0  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

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