NaYPt4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202052 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

NaYPt4

MP-ID

mp-3202052

Elements

Sites

Density

13.6233

g/cm³

Volume

108.75

Å³

Cell a

5.3578

Cell b

5.3578

Cell c

5.3578

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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
20.30	4.3746	45.2	(1,0,0)
20.30	4.3746	45.2	(1,1,1)
23.48	3.7885	2.6	(1,1,0)
33.45	2.6789	2.9	(1,-1,0)
33.45	2.6789	2.9	(1,0,-1)
39.44	2.2846	100.0	(2,1,0)
39.44	2.2846	20.0	(1,0,2)
41.27	2.1873	48.0	(2,0,0)
41.27	2.1873	48.0	(2,2,2)
48.03	1.8943	33.9	(2,2,0)
52.65	1.7383	15.4	(2,0,-1)
52.65	1.7383	7.7	(2,2,3)
59.79	1.5467	1.3	(3,1,0)
63.83	1.4582	2.4	(3,0,0)
63.83	1.4582	29.3	(3,2,0)
63.83	1.4582	7.3	(2,0,3)
70.28	1.3395	13.2	(2,-2,0)
70.28	1.3395	19.7	(2,4,2)
70.28	1.3395	6.6	(2,2,4)
74.02	1.2808	8.6	(3,-1,1)
74.02	1.2808	7.2	(3,2,4)
74.02	1.2808	1.4	(2,1,4)
83.70	1.1555	5.8	(4,1,0)
83.70	1.1555	4.6	(1,4,0)

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Energy Properties

Formation Energy/atom

-0.91109

eV/atom

Energy/atom

-39.21586

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2159

eV/atom

Volume/atom

18.13

Å³

c/a Ratio

1.0000

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

Pt · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.2089

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5742

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.468

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (1)

aaahaetw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202052

Reference Citation

The crystal structure and related material properties of NaYPt4 were obtained from the Materials Project database (MP-ID: mp-3202052, 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_NaYPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35779640
_cell_length_b   5.35779626
_cell_length_c   5.35779548
_cell_angle_alpha   59.99999882
_cell_angle_beta   59.99999964
_cell_angle_gamma   60.00000587
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYPt4
_chemical_formula_sum   'Na1 Y1 Pt4'
_cell_volume   108.75357670
_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
  Na  Na0  1  0.25000000  0.25000000  0.25000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt2  1  0.62468395  0.62468395  0.12594815  1.0
  Pt  Pt3  1  0.62468395  0.12594815  0.62468395  1.0
  Pt  Pt4  1  0.12594815  0.62468395  0.62468395  1.0
  Pt  Pt5  1  0.62468395  0.62468395  0.62468395  1.0

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