Zr6Al6Pd5Pt

High-Entropy Materials HEA

MP-ID: mp-3296146 · Space group: P3 (#143)

Materials Project API

Basic Information

Formula

Zr6Al6Pd5Pt

MP-ID

mp-3296146

Elements

Sites

Density

7.4957

g/cm³

Volume

318.21

Å³

Cell a

7.1832

Cell b

7.1832

Cell c

7.1211

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.43	7.1211	3.0	(0,0,0,1)
14.24	6.2208	14.3	(1,0,-1,0)
18.94	4.6850	6.0	(1,0,-1,1)
24.79	3.5916	59.7	(2,-1,-1,0)
25.01	3.5606	1.2	(0,0,0,2)
27.82	3.2068	2.8	(2,-1,-1,1)
28.70	3.1104	8.9	(2,0,-2,0)
28.89	3.0902	8.9	(1,0,-1,2)
28.89	3.0902	17.8	(1,-1,0,2)
31.38	2.8504	3.9	(2,0,-2,1)
35.50	2.5286	79.2	(2,-1,-1,2)
38.28	2.3513	7.1	(2,1,-3,0)
38.28	2.3513	14.1	(3,-1,-2,0)
38.43	2.3425	100.0	(2,0,-2,2)
40.40	2.2327	1.3	(2,1,-3,1)
40.40	2.2327	6.2	(3,-1,-2,1)
40.68	2.2177	9.0	(1,0,-1,3)
43.65	2.0736	36.8	(3,0,-3,0)
43.65	2.0736	18.4	(3,-3,0,0)
46.27	1.9621	41.3	(3,-1,-2,2)
48.23	1.8870	3.4	(2,0,-2,3)
50.85	1.7958	5.2	(2,2,-4,0)
50.85	1.7958	10.4	(4,-2,-2,0)
51.32	1.7803	18.4	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.87380

eV/atom

Energy/atom

-19.93943

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9394

eV/atom

Volume/atom

17.68

Å³

c/a Ratio

0.9914

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

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 · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

0.2689

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3690

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.383

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296146

Reference Citation

The crystal structure and related material properties of Zr6Al6Pd5Pt were obtained from the Materials Project database (MP-ID: mp-3296146, 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_Zr6Al6Pd5Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18320339
_cell_length_b   7.18320321
_cell_length_c   7.12112173
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Al6Pd5Pt
_chemical_formula_sum   'Zr6 Al6 Pd5 Pt1'
_cell_volume   318.21115074
_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  0.01870900  0.60336669  0.74980600  1.0
  Zr  Zr1  1  0.98287645  0.58651453  0.25036348  1.0
  Zr  Zr2  1  0.60363808  0.01712355  0.25036348  1.0
  Zr  Zr3  1  0.58465769  0.98129100  0.74980600  1.0
  Zr  Zr4  1  0.41348547  0.39636192  0.25036348  1.0
  Zr  Zr5  1  0.39663331  0.41534231  0.74980600  1.0
  Al  Al6  1  0.99990915  0.25202485  0.50055335  1.0
  Al  Al7  1  0.73804939  0.73809972  0.00094757  1.0
  Al  Al8  1  0.00005033  0.26195061  0.00094757  1.0
  Al  Al9  1  0.25211670  0.00009085  0.50055335  1.0
  Al  Al10  1  0.26190028  0.99994967  0.00094757  1.0
  Al  Al11  1  0.74797515  0.74788330  0.50055335  1.0
  Pd  Pd12  1  0.33333300  0.66666700  0.46976810  1.0
  Pd  Pd13  1  0.66666700  0.33333300  0.52541776  1.0
  Pd  Pd14  1  0.66666700  0.33333300  0.97429766  1.0
  Pd  Pd15  1  0.00000000  0.00000000  0.24222519  1.0
  Pd  Pd16  1  0.00000000  0.00000000  0.75892605  1.0
  Pt  Pt17  1  0.33333300  0.66666700  0.02435405  1.0

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