NdHg(PdPt)2

High-Entropy Materials HEA

MP-ID: mp-3248475 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

NdHg(PdPt)2

MP-ID

mp-3248475

Elements

Sites

Density

14.1475

g/cm³

Volume

111.25

Å³

Cell a

5.4030

Cell b

5.4030

Cell c

5.3756

α Angle

60.17

β Angle

60.17

γ Angle

60.01

Space Group

Imm2

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
20.11	4.4155	14.3	(1,0,0)
20.18	4.4002	1.5	(0,0,1)
23.22	3.8300	7.0	(1,1,0)
23.34	3.8110	1.2	(1,0,1)
33.16	2.7018	26.0	(1,-1,0)
33.16	2.7015	47.5	(1,0,-1)
33.34	2.6878	3.2	(1,1,2)
39.02	2.3086	25.5	(1,2,0)
39.02	2.3086	25.5	(2,1,0)
39.05	2.3064	27.2	(1,1,-1)
39.12	2.3024	54.6	(2,0,1)
39.24	2.2959	100.0	(2,1,2)
40.88	2.2077	20.4	(0,2,0)
40.88	2.2077	20.4	(2,0,0)
41.02	2.2001	40.5	(0,0,2)
47.48	1.9150	2.4	(2,2,0)
47.73	1.9055	4.6	(2,0,2)
52.17	1.7534	1.2	(2,-1,0)
52.23	1.7513	2.4	(1,0,-2)
53.73	1.7060	3.4	(3,1,2)
59.13	1.5623	1.2	(3,1,0)
59.24	1.5598	9.1	(3,0,1)
59.25	1.5596	10.3	(1,1,-2)
59.47	1.5544	9.1	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.75337

eV/atom

Energy/atom

-38.70040

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7004

eV/atom

Volume/atom

18.54

Å³

c/a Ratio

0.9949

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

Pd · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.3527

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4031

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.417

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvlj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248475

Reference Citation

The crystal structure and related material properties of NdHg(PdPt)2 were obtained from the Materials Project database (MP-ID: mp-3248475, 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_NdHg(PdPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40302720
_cell_length_b   5.40302728
_cell_length_c   5.37563021
_cell_angle_alpha   60.16759576
_cell_angle_beta   60.16759529
_cell_angle_gamma   60.00650899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdHg(PdPt)2
_chemical_formula_sum   'Nd1 Hg1 Pd2 Pt2'
_cell_volume   111.25145333
_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  0.74857024  0.74857024  0.75142976  1.0
  Hg  Hg1  1  0.99927258  0.99927258  0.00072742  1.0
  Pd  Pd2  1  0.87740072  0.37439169  0.37410379  1.0
  Pd  Pd3  1  0.37439169  0.87740072  0.37410379  1.0
  Pt  Pt4  1  0.37518188  0.37518188  0.37395903  1.0
  Pt  Pt5  1  0.37518188  0.37518188  0.87567620  1.0

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