Zr8Hg4Pd5Au3

High-Entropy Materials HEA

MP-ID: mp-3294739 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zr8Hg4Pd5Au3

MP-ID

mp-3294739

Elements

Sites

Density

11.2816

g/cm³

Volume

390.81

Å³

Cell a

7.5247

Cell b

7.5209

Cell c

6.9058

α Angle

90.01

β Angle

90.02

γ Angle

90.21

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
11.76	7.5246	10.5	(1,0,0)
11.77	7.5209	2.3	(0,1,0)
12.82	6.9058	2.2	(0,0,1)
16.63	5.3293	6.5	(1,-1,0)
16.70	5.3095	1.2	(1,1,0)
17.43	5.0888	5.6	(1,0,-1)
17.43	5.0872	4.7	(0,1,-1)
17.43	5.0870	1.1	(1,0,1)
17.44	5.0862	2.9	(0,1,1)
21.06	4.2188	2.8	(1,-1,1)
21.11	4.2084	2.7	(1,1,1)
23.65	3.7623	13.2	(2,0,0)
23.66	3.7604	19.7	(0,2,0)
25.80	3.4529	94.4	(0,0,2)
26.45	3.3698	10.9	(2,-1,0)
26.46	3.3688	7.0	(1,-2,0)
26.53	3.3598	11.4	(2,1,0)
26.54	3.3588	7.5	(1,2,0)
26.98	3.3043	1.2	(2,0,-1)
26.99	3.3033	1.1	(2,0,1)
28.44	3.1387	3.0	(1,0,-2)
29.50	3.0282	1.3	(2,-1,1)
29.50	3.0277	2.4	(1,-2,-1)
29.57	3.0209	1.0	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.57583

eV/atom

Energy/atom

-32.87716

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8772

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

0.9178

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9707

J/mol·K

Ω Parameter

0.3390

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.246%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4632

smaller = more stable mixing

VEC

8.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.339

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294739

Reference Citation

The crystal structure and related material properties of Zr8Hg4Pd5Au3 were obtained from the Materials Project database (MP-ID: mp-3294739, 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_Zr8Hg4Pd5Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52465681
_cell_length_b   7.52093452
_cell_length_c   6.90578438
_cell_angle_alpha   90.01106269
_cell_angle_beta   90.02038184
_cell_angle_gamma   90.21321366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Hg4Pd5Au3
_chemical_formula_sum   'Zr8 Hg4 Pd5 Au3'
_cell_volume   390.81252696
_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  0.14310583  0.15722412  0.00379206  1.0
  Zr  Zr1  1  0.83741778  0.85010857  0.99956319  1.0
  Zr  Zr2  1  0.65874999  0.34527486  0.49650292  1.0
  Zr  Zr3  1  0.35640439  0.64827023  0.49653176  1.0
  Zr  Zr4  1  0.69169542  0.31270425  0.00205312  1.0
  Zr  Zr5  1  0.31812467  0.68823902  0.00268720  1.0
  Zr  Zr6  1  0.80450127  0.81160063  0.50024778  1.0
  Zr  Zr7  1  0.18644078  0.19443713  0.49670682  1.0
  Hg  Hg8  1  0.50417766  0.00333307  0.24955667  1.0
  Hg  Hg9  1  0.50633930  0.99675285  0.74800375  1.0
  Hg  Hg10  1  0.99936841  0.49619708  0.24872924  1.0
  Hg  Hg11  1  0.99231352  0.49767993  0.74793511  1.0
  Pd  Pd12  1  0.37183191  0.37091074  0.21383127  1.0
  Pd  Pd13  1  0.62950549  0.62838597  0.78520393  1.0
  Pd  Pd14  1  0.63025646  0.62867016  0.21509997  1.0
  Pd  Pd15  1  0.87056993  0.12940762  0.71521634  1.0
  Pd  Pd16  1  0.87076315  0.12844443  0.28536963  1.0
  Au  Au17  1  0.37227787  0.37011936  0.79044989  1.0
  Au  Au18  1  0.12750104  0.87102004  0.28872389  1.0
  Au  Au19  1  0.12865312  0.87121994  0.71379546  1.0

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