Zr4CdHgAu4

High-Entropy Materials HEA

MP-ID: mp-3292274 · Space group: P4_2/m (#84)

Materials Project API

Basic Information

Formula

Zr4CdHgAu4

MP-ID

mp-3292274

Elements

Sites

Density

12.0436

g/cm³

Volume

404.19

Å³

Cell a

7.5648

Cell b

7.5648

Cell c

7.0631

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/m

Point Group

4/m

Crystal System

Tetragonal

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
11.70	7.5648	3.7	(1,0,0)
16.57	5.3491	6.2	(1,1,0)
17.18	5.1626	4.7	(1,0,1)
20.83	4.2642	1.5	(1,1,1)
25.22	3.5316	21.5	(0,0,2)
26.34	3.3831	21.9	(2,1,0)
30.33	2.9472	1.2	(1,1,2)
33.51	2.6746	10.6	(2,2,0)
34.75	2.5813	20.9	(2,0,2)
35.90	2.5012	8.2	(2,2,1)
36.79	2.4430	100.0	(2,1,2)
37.60	2.3922	65.3	(3,1,0)
37.89	2.3748	1.9	(3,0,1)
39.78	2.2658	7.4	(3,1,1)
40.11	2.2480	12.8	(1,0,3)
41.92	2.1549	7.3	(1,1,3)
42.39	2.1321	2.3	(2,2,2)
43.12	2.0981	13.6	(3,2,0)
45.81	1.9806	25.0	(3,1,2)
48.11	1.8912	7.4	(4,0,0)
49.69	1.8347	1.3	(4,1,0)
50.60	1.8038	13.5	(3,2,2)
51.24	1.7830	3.6	(3,3,0)
51.73	1.7672	7.4	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.53626

eV/atom

Energy/atom

-36.81744

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.8174

eV/atom

Volume/atom

20.21

Å³

c/a Ratio

0.9337

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2494

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000620

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

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

0.2981

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.721%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5467

smaller = more stable mixing

VEC

8.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.895

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfify

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292274

Reference Citation

The crystal structure and related material properties of Zr4CdHgAu4 were obtained from the Materials Project database (MP-ID: mp-3292274, 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_Zr4CdHgAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56476747
_cell_length_b   7.56476747
_cell_length_c   7.06310324
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4CdHgAu4
_chemical_formula_sum   'Zr8 Cd2 Hg2 Au8'
_cell_volume   404.19107561
_cell_formula_units_Z   2
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  0.14743365  0.14593539  0.00000000  1.0
  Zr  Zr1  1  0.85256635  0.85406461  0.00000000  1.0
  Zr  Zr2  1  0.64593539  0.35256635  0.50000000  1.0
  Zr  Zr3  1  0.35406461  0.64743365  0.50000000  1.0
  Zr  Zr4  1  0.68957240  0.30400068  0.00000000  1.0
  Zr  Zr5  1  0.31042760  0.69599932  0.00000000  1.0
  Zr  Zr6  1  0.80400068  0.81042760  0.50000000  1.0
  Zr  Zr7  1  0.19599932  0.18957240  0.50000000  1.0
  Cd  Cd8  1  0.00000000  0.50000000  0.25000000  1.0
  Cd  Cd9  1  0.00000000  0.50000000  0.75000000  1.0
  Hg  Hg10  1  0.50000000  0.00000000  0.25000000  1.0
  Hg  Hg11  1  0.50000000  0.00000000  0.75000000  1.0
  Au  Au12  1  0.36681127  0.37183171  0.20761485  1.0
  Au  Au13  1  0.63318873  0.62816829  0.79238515  1.0
  Au  Au14  1  0.63318873  0.62816829  0.20761485  1.0
  Au  Au15  1  0.87183171  0.13318873  0.70761485  1.0
  Au  Au16  1  0.87183171  0.13318873  0.29238515  1.0
  Au  Au17  1  0.36681127  0.37183171  0.79238515  1.0
  Au  Au18  1  0.12816829  0.86681127  0.29238515  1.0
  Au  Au19  1  0.12816829  0.86681127  0.70761485  1.0

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