Zr8Cd4Pt3Au5

High-Entropy Materials HEA

MP-ID: mp-3294723 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zr8Cd4Pt3Au5

MP-ID

mp-3294723

Elements

Sites

Density

11.4233

g/cm³

Volume

399.68

Å³

Cell a

7.5604

Cell b

7.5604

Cell c

6.9928

α Angle

90.07

β Angle

90.07

γ Angle

90.61

Space Group

Point Group

Crystal System

Monoclinic

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
16.49	5.3746	26.4	(1,-1,0)
16.67	5.3173	22.0	(1,1,0)
17.26	5.1365	5.6	(1,0,-1)
17.28	5.1304	6.0	(1,0,1)
20.85	4.2614	2.7	(1,-1,1)
25.48	3.4964	56.5	(0,0,2)
26.25	3.3955	32.2	(2,-1,0)
26.48	3.3665	30.6	(2,1,0)
33.34	2.6873	9.1	(2,-2,0)
33.71	2.6586	13.3	(2,2,0)
34.94	2.5683	20.0	(2,0,-2)
34.98	2.5652	23.0	(2,0,2)
35.80	2.5085	8.2	(2,-2,1)
36.12	2.4865	6.1	(2,2,-1)
36.17	2.4837	5.1	(2,2,1)
36.89	2.4365	83.3	(2,-1,-2)
36.91	2.4352	87.3	(2,-1,2)
37.04	2.4270	86.0	(2,1,-2)
37.10	2.4232	85.4	(2,1,2)
37.50	2.3984	100.0	(3,-1,0)
37.75	2.3830	80.2	(3,1,0)
37.94	2.3716	2.7	(3,0,-1)
37.97	2.3699	2.0	(3,0,1)
39.72	2.2692	4.4	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-0.72279

eV/atom

Energy/atom

-34.21310

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.2131

eV/atom

Volume/atom

19.98

Å³

c/a Ratio

0.9249

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.3459

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.388%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5099

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.081

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294723

Reference Citation

The crystal structure and related material properties of Zr8Cd4Pt3Au5 were obtained from the Materials Project database (MP-ID: mp-3294723, 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_Zr8Cd4Pt3Au5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56040435
_cell_length_b   7.56040435
_cell_length_c   6.99278907
_cell_angle_alpha   90.06735414
_cell_angle_beta   90.06735414
_cell_angle_gamma   90.61452699
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Cd4Pt3Au5
_chemical_formula_sum   'Zr8 Cd4 Pt3 Au5'
_cell_volume   399.68227404
_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  0.15024127  0.15024127  0.00550472  1.0
  Zr  Zr1  1  0.84235416  0.84235416  0.99814939  1.0
  Zr  Zr2  1  0.64977091  0.35820959  0.49531401  1.0
  Zr  Zr3  1  0.35820959  0.64977091  0.49531401  1.0
  Zr  Zr4  1  0.68308760  0.32356242  0.00347611  1.0
  Zr  Zr5  1  0.32356242  0.68308760  0.00347611  1.0
  Zr  Zr6  1  0.80287924  0.80287924  0.50086011  1.0
  Zr  Zr7  1  0.19374552  0.19374552  0.49453290  1.0
  Cd  Cd8  1  0.50073023  0.00162462  0.25507694  1.0
  Cd  Cd9  1  0.50026482  0.99907802  0.74294113  1.0
  Cd  Cd10  1  0.00162462  0.50073023  0.25507694  1.0
  Cd  Cd11  1  0.99907802  0.50026482  0.74294113  1.0
  Pt  Pt12  1  0.36825994  0.36825994  0.21585433  1.0
  Pt  Pt13  1  0.62935835  0.62935835  0.78385126  1.0
  Pt  Pt14  1  0.63203944  0.63203944  0.21335777  1.0
  Au  Au15  1  0.86833841  0.13140886  0.71474071  1.0
  Au  Au16  1  0.86826385  0.13005229  0.28712223  1.0
  Au  Au17  1  0.36673146  0.36673146  0.79054727  1.0
  Au  Au18  1  0.13005229  0.86826385  0.28712223  1.0
  Au  Au19  1  0.13140886  0.86833841  0.71474071  1.0

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