Nd2Si2Pt3Rh

High-Entropy Materials HEA

MP-ID: mp-3251795 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd2Si2Pt3Rh

MP-ID

mp-3251795

Elements

Sites

Density

11.3014

g/cm³

Volume

151.75

Å³

Cell a

9.4660

Cell b

9.4660

Cell c

4.0809

α Angle

90.00

β Angle

90.00

γ Angle

155.48

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
9.56	9.2501	1.9	(1,-1,0)
19.19	4.6251	4.0	(2,-2,0)
22.63	3.9284	6.2	(1,0,0)
23.83	3.7337	1.2	(1,-1,1)
26.47	3.3677	10.7	(2,-1,0)
28.96	3.0834	17.3	(3,-3,0)
29.18	3.0600	2.9	(2,-2,1)
32.90	2.7225	4.8	(3,-2,0)
32.90	2.7225	4.8	(2,-3,0)
34.53	2.5975	100.0	(2,-1,1)
36.52	2.4601	19.6	(3,-3,1)
40.86	2.2084	1.2	(4,-3,0)
44.40	2.0404	17.6	(0,0,2)
45.06	2.0120	9.3	(4,-4,1)
45.11	2.0101	16.8	(1,1,0)
46.77	1.9422	8.9	(4,-3,1)
49.25	1.8500	1.9	(5,-5,0)
49.82	1.8302	10.4	(5,-4,0)
50.40	1.8108	1.5	(1,0,2)
52.43	1.7451	3.5	(2,-1,2)
53.88	1.7016	6.2	(3,-3,2)
54.49	1.6839	3.0	(4,-2,0)
54.49	1.6839	3.0	(2,-4,0)
54.63	1.6800	1.1	(3,-1,1)

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Energy Properties

Formation Energy/atom

-1.25574

eV/atom

Energy/atom

-33.12860

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.1286

eV/atom

Volume/atom

18.97

Å³

c/a Ratio

0.4311

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 · 0.375

Element Family

5d-TM

Solute Fraction

0.625

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.4080

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4654

smaller = more stable mixing

VEC

6.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.205

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdajb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251795

Reference Citation

The crystal structure and related material properties of Nd2Si2Pt3Rh were obtained from the Materials Project database (MP-ID: mp-3251795, 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_Nd2Si2Pt3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.46600462
_cell_length_b   9.46600450
_cell_length_c   4.08086544
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   155.48048552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Si2Pt3Rh
_chemical_formula_sum   'Nd2 Si2 Pt3 Rh1'
_cell_volume   151.75292849
_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
  Nd  Nd0  1  0.10177578  0.89822422  0.75000000  1.0
  Nd  Nd1  1  0.89796679  0.10203321  0.25000000  1.0
  Si  Si2  1  0.32258696  0.67741304  0.75000000  1.0
  Si  Si3  1  0.67743504  0.32256496  0.25000000  1.0
  Pt  Pt4  1  0.54912926  0.45087074  0.25000000  1.0
  Pt  Pt5  1  0.45096353  0.54903647  0.75000000  1.0
  Pt  Pt6  1  0.25007307  0.74992693  0.25000000  1.0
  Rh  Rh7  1  0.75006857  0.24993143  0.75000000  1.0

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