NaNd3(Si5Pt3)2

High-Entropy Materials HEA

MP-ID: mp-3292569 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

NaNd3(Si5Pt3)2

MP-ID

mp-3292569

Elements

Sites

Density

9.0793

g/cm³

Volume

348.79

Å³

Cell a

8.2318

Cell b

8.2011

Cell c

8.2034

α Angle

136.89

β Angle

104.81

γ Angle

90.74

Space Group

Point Group

Crystal System

Monoclinic

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
11.66	7.5866	6.7	(1,0,0)
11.72	7.5535	15.0	(0,1,-1)
15.35	5.7722	23.5	(1,1,-1)
16.59	5.3426	5.5	(0,1,0)
16.59	5.3422	5.5	(1,0,-1)
17.16	5.1669	4.4	(0,0,1)
17.17	5.1636	4.4	(1,-1,0)
17.69	5.0132	11.5	(1,-1,1)
23.08	3.8543	2.5	(1,1,0)
23.09	3.8527	2.5	(2,0,-1)
23.13	3.8454	3.0	(1,1,-2)
23.14	3.8443	3.0	(0,2,-1)
23.45	3.7933	14.9	(2,0,0)
23.56	3.7768	21.3	(0,2,-2)
24.31	3.6607	18.6	(1,0,1)
24.33	3.6582	18.7	(2,-1,0)
24.37	3.6531	32.7	(0,1,-2)
24.38	3.6509	32.9	(1,-2,1)
24.75	3.5979	97.1	(2,1,-1)
24.82	3.5874	61.1	(1,2,-2)
27.50	3.2435	1.2	(1,2,-1)
27.50	3.2432	1.2	(2,1,-2)
27.76	3.2141	27.7	(2,-1,1)
27.82	3.2066	50.4	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.92609

eV/atom

Energy/atom

-25.35020

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3502

eV/atom

Volume/atom

17.44

Å³

c/a Ratio

0.9966

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4956

J/mol·K

Ω Parameter

0.4052

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4179

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.108

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8239

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfirh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292569

Reference Citation

The crystal structure and related material properties of NaNd3(Si5Pt3)2 were obtained from the Materials Project database (MP-ID: mp-3292569, 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_NaNd3(Si5Pt3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23179401
_cell_length_b   8.20111432
_cell_length_c   8.20342080
_cell_angle_alpha   136.89306859
_cell_angle_beta   104.81158180
_cell_angle_gamma   90.73990407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNd3(Si5Pt3)2
_chemical_formula_sum   'Na1 Nd3 Si10 Pt6'
_cell_volume   348.78914950
_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  0.89279401  0.12888601  0.76381472  1.0
  Nd  Nd1  1  0.64007865  0.37273257  0.26800303  1.0
  Nd  Nd2  1  0.36128106  0.62908022  0.73156503  1.0
  Nd  Nd3  1  0.10096863  0.86893118  0.23202292  1.0
  Si  Si4  1  0.26864198  0.51629164  0.24529768  1.0
  Si  Si5  1  0.73192994  0.47869414  0.75211437  1.0
  Si  Si6  1  0.73175416  0.98058110  0.25369360  1.0
  Si  Si7  1  0.26854801  0.02284644  0.75181495  1.0
  Si  Si8  1  0.46321447  0.11033747  0.35265954  1.0
  Si  Si9  1  0.54133746  0.89245010  0.64904501  1.0
  Si  Si10  1  0.76416056  0.61202892  0.15149563  1.0
  Si  Si11  1  0.23575588  0.38594116  0.85014312  1.0
  Si  Si12  1  0.99856631  0.24614384  0.24308478  1.0
  Si  Si13  1  0.99859638  0.75568699  0.75252325  1.0
  Pt  Pt14  1  0.25182398  0.13604147  0.11531671  1.0
  Pt  Pt15  1  0.75057692  0.86368272  0.88726414  1.0
  Pt  Pt16  1  0.02567674  0.63548327  0.38995031  1.0
  Pt  Pt17  1  0.97656370  0.36408725  0.61267919  1.0
  Pt  Pt18  1  0.49891868  0.25431918  0.75320754  1.0
  Pt  Pt19  1  0.49881346  0.74575234  0.24430448  1.0

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