HfZnPt2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983430 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

HfZnPt2

MP-ID

mp-983430

Elements

Sites

Density

16.2003

g/cm³

Volume

64.99

Å³

Cell a

4.5129

Cell b

4.5129

Cell c

4.5129

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 11)

2θ	d (Å)	I	hkl
24.15	3.6848	6.6	(1,1,1)
27.96	3.1911	5.8	(1,1,0)
39.95	2.2565	100.0	(2,1,1)
47.23	1.9243	3.5	(2,2,1)
49.47	1.8424	1.7	(2,2,2)
57.78	1.5956	17.1	(2,2,0)
63.54	1.4642	1.5	(3,2,2)
65.39	1.4271	2.4	(3,2,1)
72.56	1.3028	34.8	(3,3,2)
77.75	1.2283	1.2	(3,3,3)
86.20	1.1282	11.4	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.87361

eV/atom

Energy/atom

-6.71341

eV/atom

Energy above Hull

0.0055

eV/atom

Uncorrected Energy

-40.2089

eV/atom

Volume/atom

16.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

175.442

GPa

G_VRH

6.555

GPa

Young's Modulus E

19.423

GPa

Poisson Ratio ν

0.482

Pugh Ratio K/G

26.765

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-14.728

Lame λ

171.072

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 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

0.3677

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.726%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4211

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.786

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.505

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-14.7280

Homogeneous Poisson ν

0.4820

Debye Temperature

85.5

Sound Velocity

727.3

m/s

Homogeneity

0.4820

Related Tasks

Related computation task IDs (5)

aaadnven aaadusdb aaaeilwf aaaetdah aaafcwuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983430

Reference Citation

The crystal structure and related material properties of HfZnPt2 were obtained from the Materials Project database (MP-ID: mp-983430, 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_HfZnPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51293634
_cell_length_b   4.51293634
_cell_length_c   4.51293634
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZnPt2
_chemical_formula_sum   'Hf1 Zn1 Pt2'
_cell_volume   64.99240748
_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  0.25000100  0.25000100  0.25000100  1.0
  Zn  Zn1  1  0.75000100  0.75000100  0.75000100  1.0
  Pt  Pt2  1  0.00000000  0.00000000  -0.00000000  1.0
  Pt  Pt3  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link