NaCaPt4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203113 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

NaCaPt4

MP-ID

mp-3203113

Elements

Sites

Density

12.8534

g/cm³

Volume

108.96

Å³

Cell a

5.3612

Cell b

5.3612

Cell c

5.3612

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 20)

2θ	d (Å)	I	hkl
20.29	4.3774	100.0	(1,0,0)
33.43	2.6806	1.5	(1,0,-1)
39.42	2.2860	38.7	(2,0,1)
39.42	2.2860	54.1	(2,1,0)
41.25	2.1887	86.8	(2,0,0)
48.00	1.8955	35.6	(2,2,0)
52.62	1.7394	4.2	(2,-1,0)
52.62	1.7394	21.1	(3,1,1)
63.79	1.4591	28.2	(3,0,0)
63.79	1.4591	1.9	(0,0,3)
70.23	1.3403	16.0	(2,-2,0)
70.23	1.3403	16.0	(2,0,-2)
73.96	1.2816	8.7	(3,-1,1)
73.96	1.2816	10.3	(4,2,3)
83.63	1.1562	8.0	(4,1,0)
83.63	1.1562	2.7	(1,0,4)
84.83	1.1430	25.6	(4,2,0)
84.83	1.1430	8.5	(2,0,4)
89.57	1.0944	6.6	(4,0,0)
89.57	1.0944	2.2	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.79938

eV/atom

Energy/atom

-36.89160

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.8916

eV/atom

Volume/atom

18.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.2186

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6202

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.058

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)

aaahagir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203113

Reference Citation

The crystal structure and related material properties of NaCaPt4 were obtained from the Materials Project database (MP-ID: mp-3203113, 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_NaCaPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36118016
_cell_length_b   5.36118017
_cell_length_c   5.36117962
_cell_angle_alpha   59.99999735
_cell_angle_beta   59.99999729
_cell_angle_gamma   60.00000171
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaPt4
_chemical_formula_sum   'Na1 Ca1 Pt4'
_cell_volume   108.95976352
_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  0.75000000  0.75000000  0.75000000  1.0
  Ca  Ca1  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.12484880  0.12484880  0.12484880  1.0
  Pt  Pt3  1  0.62545261  0.12484880  0.12484880  1.0
  Pt  Pt4  1  0.12484880  0.62545261  0.12484880  1.0
  Pt  Pt5  1  0.12484880  0.12484880  0.62545261  1.0

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