ZrAlPt2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10906 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ZrAlPt2

MP-ID

mp-10906

Elements

Sites

Density

11.4457

g/cm³

Volume

147.51

Å³

Cell a

4.5413

Cell b

4.5413

Cell c

8.2591

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
21.52	4.1296	2.1	(0,0,0,2)
22.61	3.9329	56.5	(1,0,-1,0)
25.08	3.5508	4.6	(1,-1,0,1)
25.08	3.5508	9.3	(1,0,-1,1)
31.41	2.8480	6.5	(1,0,-1,2)
39.70	2.2706	75.9	(2,-1,-1,0)
39.98	2.2554	100.0	(1,0,-1,3)
45.59	1.9897	1.4	(2,-1,-1,2)
46.16	1.9664	8.8	(2,0,-2,0)
47.53	1.9130	1.8	(2,0,-2,1)
49.88	1.8282	1.9	(1,0,-1,4)
51.47	1.7754	1.7	(2,0,-2,2)
57.60	1.6002	34.6	(2,0,-2,3)
60.62	1.5276	1.0	(2,-1,-1,4)
60.82	1.5230	1.3	(1,0,-1,5)
62.48	1.4865	2.4	(3,-2,-1,0)
62.48	1.4865	4.8	(3,-1,-2,0)
63.60	1.4630	2.4	(3,-1,-2,1)
66.90	1.3986	1.0	(3,-1,-2,2)
68.12	1.3765	5.2	(0,0,0,6)
72.04	1.3110	4.4	(3,-3,0,0)
72.04	1.3110	8.8	(3,0,-3,0)
72.23	1.3080	23.6	(3,-1,-2,3)
72.23	1.3080	11.8	(2,1,-3,3)

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Energy Properties

Formation Energy/atom

-0.38477

eV/atom

Energy/atom

-6.49366

eV/atom

Energy above Hull

0.6779

eV/atom

Uncorrected Energy

-6.4937

eV/atom

Volume/atom

18.44

Å³

c/a Ratio

1.8187

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

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2531

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.970%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4169

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-61.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Related Tasks

Related computation task IDs (5)

aaacyvxg aaadmubx aaadrmsh aaaeqqoh aaafsckf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10906

Reference Citation

The crystal structure and related material properties of ZrAlPt2 were obtained from the Materials Project database (MP-ID: mp-10906, 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_ZrAlPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54126041
_cell_length_b   4.54126041
_cell_length_c   8.25913900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000599
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlPt2
_chemical_formula_sum   'Zr2 Al2 Pt4'
_cell_volume   147.50888961
_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  0.33333300  0.66666700  0.25000000  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.75000000  1.0
  Al  Al2  1  0.00000000  0.00000000  0.25000000  1.0
  Al  Al3  1  0.00000000  0.00000000  0.75000000  1.0
  Pt  Pt4  1  0.66666700  0.33333300  0.08348100  1.0
  Pt  Pt5  1  0.33333300  0.66666700  0.91651900  1.0
  Pt  Pt6  1  0.33333300  0.66666700  0.58348100  1.0
  Pt  Pt7  1  0.66666700  0.33333300  0.41651900  1.0

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