ZrAlPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080760 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ZrAlPt

MP-ID

mp-1080760

Elements

Sites

Density

9.7878

g/cm³

Volume

318.90

Å³

Cell a

6.8241

Cell b

6.8241

Cell c

7.9074

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
14.99	5.9099	2.1	(1,0,-1,0)
26.12	3.4121	76.2	(2,-1,-1,0)
27.14	3.2861	57.1	(1,0,-1,2)
30.25	2.9549	2.1	(2,0,-2,0)
30.25	2.9549	4.2	(2,-2,0,0)
34.73	2.5831	48.8	(2,-1,-1,2)
38.02	2.3669	100.0	(2,0,-2,2)
40.38	2.2337	2.9	(2,1,-3,0)
40.38	2.2337	5.8	(3,-1,-2,0)
45.91	1.9769	24.5	(0,0,0,4)
46.08	1.9700	27.6	(3,0,-3,0)
46.08	1.9700	13.8	(3,-3,0,0)
46.71	1.9448	24.2	(3,-1,-2,2)
46.71	1.9448	24.2	(3,-2,-1,2)
51.85	1.7632	1.1	(3,0,-3,2)
53.58	1.7105	22.2	(2,-1,-1,4)
53.73	1.7060	18.7	(4,-2,-2,0)
55.96	1.6431	1.4	(2,0,-2,4)
56.11	1.6391	3.4	(4,-1,-3,0)
56.11	1.6391	1.7	(4,-3,-1,0)
58.96	1.5664	2.0	(4,-2,-2,2)
61.21	1.5141	4.9	(3,1,-4,2)
61.21	1.5141	9.7	(4,-1,-3,2)
62.77	1.4804	4.6	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-1.03989

eV/atom

Energy/atom

-7.16136

eV/atom

Energy above Hull

0.0081

eV/atom

Uncorrected Energy

-7.1614

eV/atom

Volume/atom

17.72

Å³

c/a Ratio

1.1587

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.333

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3986

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (6)

aaadckir aaadnawt aaadsqdz aaaelpqs aaaeuabr aaafcrsq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080760

Reference Citation

The crystal structure and related material properties of ZrAlPt were obtained from the Materials Project database (MP-ID: mp-1080760, 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_ZrAlPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82414335
_cell_length_b   6.82414319
_cell_length_c   7.90740686
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999133
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlPt
_chemical_formula_sum   'Zr6 Al6 Pt6'
_cell_volume   318.90477845
_cell_formula_units_Z   6
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  0.00026071  0.58639036  0.75000000  1.0
  Zr  Zr1  1  -0.00026071  0.58613065  0.25000000  1.0
  Zr  Zr2  1  0.58639036  0.00026071  0.25000000  1.0
  Zr  Zr3  1  0.58613065  -0.00026071  0.75000000  1.0
  Zr  Zr4  1  0.41386935  0.41360964  0.25000000  1.0
  Zr  Zr5  1  0.41360964  0.41386935  0.75000000  1.0
  Al  Al6  1  -0.00000000  0.24833806  0.50000000  1.0
  Al  Al7  1  0.75166194  0.75166194  0.00000000  1.0
  Al  Al8  1  -0.00000000  0.24833806  0.00000000  1.0
  Al  Al9  1  0.24833806  -0.00000000  0.50000000  1.0
  Al  Al10  1  0.24833806  -0.00000000  0.00000000  1.0
  Al  Al11  1  0.75166194  0.75166194  0.50000000  1.0
  Pt  Pt12  1  0.33333300  0.66666700  0.49957521  1.0
  Pt  Pt13  1  0.66666700  0.33333300  0.50042479  1.0
  Pt  Pt14  1  0.66666700  0.33333300  -0.00042479  1.0
  Pt  Pt15  1  -0.00000000  0.00000000  0.25000000  1.0
  Pt  Pt16  1  -0.00000000  0.00000000  0.75000000  1.0
  Pt  Pt17  1  0.33333300  0.66666700  0.00042479  1.0

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