NaYb3(SnPt)4

High-Entropy Materials HEA

MP-ID: mp-3294829 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

NaYb3(SnPt)4

MP-ID

mp-3294829

Elements

Sites

Density

11.5548

g/cm³

Volume

258.29

Å³

Cell a

4.4856

Cell b

7.2066

Cell c

7.9904

α Angle

89.52

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
11.07	7.9901	12.6	(0,0,1)
12.28	7.2064	12.1	(0,1,0)
16.50	5.3740	7.8	(0,1,1)
16.64	5.3290	8.2	(0,1,-1)
19.79	4.4856	3.4	(1,0,0)
22.25	3.9951	2.2	(0,0,2)
22.73	3.9114	13.0	(1,0,1)
23.36	3.8081	3.9	(1,1,0)
24.71	3.6032	15.1	(0,2,0)
25.40	3.5066	8.1	(0,1,2)
25.59	3.4816	20.7	(0,1,-2)
25.87	3.4437	21.0	(1,1,1)
25.96	3.4317	2.0	(1,1,-1)
27.06	3.2951	2.0	(0,2,1)
27.24	3.2743	4.4	(0,2,-1)
29.95	2.9834	1.9	(1,0,2)
31.86	2.8091	12.8	(1,2,0)
32.41	2.7626	54.6	(1,1,2)
32.56	2.7503	53.2	(1,1,-2)
33.35	2.6870	11.8	(0,2,2)
33.64	2.6645	13.4	(0,2,-2)
33.75	2.6556	100.0	(1,2,1)
33.90	2.6447	77.4	(1,2,-1)
35.85	2.5051	8.2	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.97714

eV/atom

Energy/atom

-35.81780

eV/atom

Energy above Hull

0.0467

eV/atom

Uncorrected Energy

-35.8178

eV/atom

Volume/atom

21.52

Å³

c/a Ratio

1.7813

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0121

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.8582

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5194

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.376

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294829

Reference Citation

The crystal structure and related material properties of NaYb3(SnPt)4 were obtained from the Materials Project database (MP-ID: mp-3294829, 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_NaYb3(SnPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48560652
_cell_length_b   7.20660852
_cell_length_c   7.99040026
_cell_angle_alpha   89.51561649
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYb3(SnPt)4
_chemical_formula_sum   'Na1 Yb3 Sn4 Pt4'
_cell_volume   258.28852937
_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  0.47921467  0.17869684  1.0
  Yb  Yb1  1  0.25000000  0.02301871  0.68254551  1.0
  Yb  Yb2  1  0.25000000  0.52751860  0.82302260  1.0
  Yb  Yb3  1  0.75000000  0.97290848  0.31962043  1.0
  Sn  Sn4  1  0.75000000  0.34270497  0.56402269  1.0
  Sn  Sn5  1  0.25000000  0.65158089  0.42826084  1.0
  Sn  Sn6  1  0.25000000  0.16597259  0.06818030  1.0
  Sn  Sn7  1  0.75000000  0.84077624  0.93394996  1.0
  Pt  Pt8  1  0.75000000  0.72046176  0.61921046  1.0
  Pt  Pt9  1  0.25000000  0.26926726  0.38763583  1.0
  Pt  Pt10  1  0.25000000  0.78909185  0.11628371  1.0
  Pt  Pt11  1  0.75000000  0.21748398  0.87857181  1.0

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