ZnPPt5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025272 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

ZnPPt5

MP-ID

mp-1025272

Elements

Sites

Density

16.9186

g/cm³

Volume

105.20

Å³

Cell a

3.8923

Cell b

3.8923

Cell c

6.9438

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
22.85	3.8923	6.0	(1,0,0)
25.66	3.4719	13.5	(0,0,2)
26.25	3.3952	2.8	(1,0,1)
32.53	2.7523	23.9	(1,1,0)
34.62	2.5909	4.1	(1,0,2)
35.07	2.5586	32.1	(1,1,1)
38.91	2.3146	19.5	(0,0,3)
41.89	2.1568	100.0	(1,1,2)
46.67	1.9461	44.7	(2,0,0)
51.60	1.7714	5.4	(1,1,3)
52.58	1.7407	1.3	(2,1,0)
52.73	1.7359	6.6	(0,0,4)
54.02	1.6976	7.5	(2,0,2)
59.40	1.5561	1.8	(2,1,2)
62.34	1.4896	19.9	(2,0,3)
67.44	1.3888	1.7	(0,0,5)
68.14	1.3761	14.5	(2,2,0)
73.04	1.2955	10.1	(2,0,4)
74.11	1.2793	3.0	(2,2,2)
76.89	1.2399	17.4	(1,1,5)
77.56	1.2308	4.2	(3,1,0)
79.00	1.2120	6.3	(3,1,1)
81.35	1.1829	9.4	(2,2,3)
83.29	1.1601	28.1	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.40771

eV/atom

Energy/atom

-5.69783

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.8043

eV/atom

Volume/atom

15.03

Å³

c/a Ratio

1.7840

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

K_VRH

209.307

GPa

G_VRH

73.003

GPa

Young's Modulus E

196.199

GPa

Poisson Ratio ν

0.344

Pugh Ratio K/G

2.867

Vickers Hardness Est.

4.176

GPa

Ductility

Brittle

Anisotropy

0.567

Lame λ

160.638

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.714

Element Family

5d-TM

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.4022

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.459%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2174

smaller = more stable mixing

VEC

9.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.565

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Interstitial Alloy

Matrix Element

Pt · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5670

Homogeneous Poisson ν

0.3440

Debye Temperature

281.5

Sound Velocity

2,333.5

m/s

Homogeneity

0.3440

Related Tasks

Related computation task IDs (5)

aaadmope aaadssjm aaaemceb aaaeuion aaafcbgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025272

Reference Citation

The crystal structure and related material properties of ZnPPt5 were obtained from the Materials Project database (MP-ID: mp-1025272, 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_ZnPPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89226233
_cell_length_b   3.89226233
_cell_length_c   6.94375693
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPPt5
_chemical_formula_sum   'Zn1 P1 Pt5'
_cell_volume   105.19587634
_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
  Zn  Zn0  1  0.50000000  0.50000000  -0.00000000  1.0
  P  P1  1  -0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt2  1  0.00000000  0.50000000  0.29079576  1.0
  Pt  Pt3  1  -0.00000000  0.50000000  0.70920424  1.0
  Pt  Pt4  1  0.50000000  -0.00000000  0.29079576  1.0
  Pt  Pt5  1  0.50000000  0.00000000  0.70920424  1.0
  Pt  Pt6  1  -0.00000000  0.00000000  -0.00000000  1.0

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