Zr8Cd4PtAu7

High-Entropy Materials HEA

MP-ID: mp-3297093 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zr8Cd4PtAu7

MP-ID

mp-3297093

Elements

Sites

Density

11.3499

g/cm³

Volume

402.82

Å³

Cell a

7.5562

Cell b

7.5562

Cell c

7.0551

α Angle

90.11

β Angle

90.11

γ Angle

90.14

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
16.57	5.3498	45.4	(1,-1,0)
16.61	5.3363	42.6	(1,1,0)
17.18	5.1619	5.7	(1,0,-1)
17.18	5.1619	5.7	(0,1,-1)
17.21	5.1517	6.1	(0,1,1)
17.21	5.1516	6.1	(1,0,1)
20.84	4.2628	2.0	(1,-1,-1)
20.84	4.2628	2.0	(1,-1,1)
20.84	4.2617	1.9	(1,1,-1)
20.90	4.2502	1.8	(1,1,1)
25.25	3.5276	100.0	(0,0,2)
26.35	3.3826	29.3	(1,-2,0)
26.35	3.3826	29.3	(2,-1,0)
26.40	3.3758	29.1	(1,2,0)
26.40	3.3758	29.1	(2,1,0)
33.50	2.6749	18.6	(2,-2,0)
33.59	2.6681	21.2	(2,2,0)
34.76	2.5810	17.4	(2,0,-2)
34.76	2.5809	17.4	(0,2,-2)
34.83	2.5758	21.1	(0,2,2)
34.83	2.5758	21.1	(2,0,2)
35.90	2.5012	10.0	(2,-2,-1)
35.90	2.5012	10.0	(2,-2,1)
35.95	2.4980	12.0	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.61145

eV/atom

Energy/atom

-34.01149

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0115

eV/atom

Volume/atom

20.14

Å³

c/a Ratio

0.9337

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

1.2056

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0236

J/mol·K

Ω Parameter

0.3077

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.958%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5372

smaller = more stable mixing

VEC

8.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.164

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3297093

Reference Citation

The crystal structure and related material properties of Zr8Cd4PtAu7 were obtained from the Materials Project database (MP-ID: mp-3297093, 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_Zr8Cd4PtAu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55618199
_cell_length_b   7.55620818
_cell_length_c   7.05514092
_cell_angle_alpha   90.11368960
_cell_angle_beta   90.11412228
_cell_angle_gamma   90.14465571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Cd4PtAu7
_chemical_formula_sum   'Zr8 Cd4 Pt1 Au7'
_cell_volume   402.81804035
_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  0.15205276  0.15202661  0.00584506  1.0
  Zr  Zr1  1  0.85525597  0.85528183  0.99815158  1.0
  Zr  Zr2  1  0.64049522  0.34900315  0.49459737  1.0
  Zr  Zr3  1  0.34902918  0.64052028  0.49459779  1.0
  Zr  Zr4  1  0.68440170  0.31007711  0.00366904  1.0
  Zr  Zr5  1  0.31010918  0.68443451  0.00366797  1.0
  Zr  Zr6  1  0.80963515  0.80966066  0.50019904  1.0
  Zr  Zr7  1  0.19451146  0.19447681  0.49516088  1.0
  Cd  Cd8  1  0.49952472  0.00067725  0.25001740  1.0
  Cd  Cd9  1  0.49945435  0.99866165  0.74760802  1.0
  Cd  Cd10  1  0.00067531  0.49952961  0.25002090  1.0
  Cd  Cd11  1  0.99866303  0.49945813  0.74760278  1.0
  Pt  Pt12  1  0.37037828  0.37035396  0.21574037  1.0
  Au  Au13  1  0.63147187  0.63150404  0.78753073  1.0
  Au  Au14  1  0.63380308  0.63382321  0.20816414  1.0
  Au  Au15  1  0.86927243  0.13265627  0.71163842  1.0
  Au  Au16  1  0.86898667  0.13098632  0.29073887  1.0
  Au  Au17  1  0.36857994  0.36855942  0.79268042  1.0
  Au  Au18  1  0.13101587  0.86901050  0.29074031  1.0
  Au  Au19  1  0.13268480  0.86929968  0.71163292  1.0

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