Zr8Hg4Pd5Pt3

High-Entropy Materials HEA

MP-ID: mp-3296530 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zr8Hg4Pd5Pt3

MP-ID

mp-3296530

Elements

Sites

Density

11.4669

g/cm³

Volume

383.68

Å³

Cell a

7.5512

Cell b

7.5498

Cell c

6.7301

α Angle

90.23

β Angle

89.91

γ Angle

90.03

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
11.72	7.5512	3.1	(1,0,0)
11.72	7.5498	3.1	(0,1,0)
13.16	6.7300	2.8	(0,0,1)
16.60	5.3403	3.0	(1,-1,0)
16.61	5.3377	1.7	(1,1,0)
17.62	5.0338	2.0	(0,1,-1)
17.67	5.0201	4.8	(1,0,-1)
17.69	5.0137	12.5	(0,1,1)
21.20	4.1915	5.7	(1,-1,1)
21.23	4.1855	2.4	(1,1,-1)
21.28	4.1752	2.4	(1,-1,-1)
23.56	3.7756	14.1	(2,0,0)
23.57	3.7749	14.2	(0,2,0)
26.39	3.3775	6.2	(2,-1,0)
26.39	3.3772	6.3	(1,-2,0)
26.40	3.3762	6.1	(2,1,0)
26.40	3.3758	6.1	(1,2,0)
26.49	3.3650	95.3	(0,0,2)
27.06	3.2951	5.3	(2,0,1)
27.10	3.2905	4.9	(2,0,-1)
29.54	3.0237	4.2	(1,-2,1)
29.57	3.0210	3.8	(1,2,-1)
29.64	3.0140	2.6	(1,2,1)
29.65	3.0132	2.0	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.74766

eV/atom

Energy/atom

-33.18441

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.1844

eV/atom

Volume/atom

19.18

Å³

c/a Ratio

0.8913

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

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

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

0.3677

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.702%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4127

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.567

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfonq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296530

Reference Citation

The crystal structure and related material properties of Zr8Hg4Pd5Pt3 were obtained from the Materials Project database (MP-ID: mp-3296530, 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_Zr8Hg4Pd5Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55121466
_cell_length_b   7.54983093
_cell_length_c   6.73006198
_cell_angle_alpha   90.23087378
_cell_angle_beta   89.90713244
_cell_angle_gamma   90.02831753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Hg4Pd5Pt3
_chemical_formula_sum   'Zr8 Hg4 Pd5 Pt3'
_cell_volume   383.67982062
_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  0.65638749  0.65660816  0.50235629  1.0
  Zr  Zr1  1  0.81233485  0.18568231  0.49989049  1.0
  Zr  Zr2  1  0.68619274  0.68646808  0.99904924  1.0
  Zr  Zr3  1  0.84157919  0.15303881  0.00244090  1.0
  Zr  Zr4  1  0.18558167  0.81208980  0.50199300  1.0
  Zr  Zr5  1  0.31601488  0.31598027  0.00009220  1.0
  Zr  Zr6  1  0.15304506  0.84163006  0.99507037  1.0
  Zr  Zr7  1  0.34703443  0.34728106  0.49882390  1.0
  Hg  Hg8  1  0.00333172  0.50007792  0.25030904  1.0
  Hg  Hg9  1  0.49686562  0.00437439  0.74913926  1.0
  Hg  Hg10  1  0.49839127  0.99640620  0.25045447  1.0
  Hg  Hg11  1  0.99741523  0.49481723  0.74901124  1.0
  Pd  Pd12  1  0.63110598  0.36945733  0.78543796  1.0
  Pd  Pd13  1  0.36918562  0.63122657  0.21431198  1.0
  Pd  Pd14  1  0.12834792  0.12817901  0.27976093  1.0
  Pd  Pd15  1  0.87215123  0.87198495  0.28355695  1.0
  Pd  Pd16  1  0.13094773  0.13078179  0.71681687  1.0
  Pt  Pt17  1  0.62644964  0.37381440  0.22334796  1.0
  Pt  Pt18  1  0.37389798  0.62607949  0.77684614  1.0
  Pt  Pt19  1  0.87374175  0.87402417  0.72129181  1.0

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