NdThPd2Pb

High-Entropy Materials HEA

MP-ID: mp-3246519 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NdThPd2Pb

MP-ID

mp-3246519

Elements

Sites

Density

10.8517

g/cm³

Volume

243.71

Å³

Cell a

3.7854

Cell b

8.0271

Cell c

8.0271

α Angle

92.31

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

Point Group

mmm

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
11.03	8.0206	4.8	(0,1,0)
15.31	5.7891	2.3	(0,1,-1)
15.94	5.5606	4.8	(0,1,1)
23.50	3.7854	1.0	(1,0,0)
24.41	3.6461	5.5	(0,2,-1)
25.23	3.5305	8.4	(0,2,1)
28.17	3.1682	21.3	(1,1,-1)
28.53	3.1291	5.2	(1,1,1)
30.89	2.8945	23.4	(0,2,-2)
32.20	2.7803	11.3	(0,2,2)
32.53	2.7527	100.0	(1,2,0)
33.52	2.6735	1.2	(0,3,0)
34.14	2.6260	76.5	(1,2,-1)
34.75	2.5819	95.4	(1,2,1)
34.95	2.5675	57.8	(0,3,-1)
35.83	2.5062	47.1	(0,3,1)
39.76	2.2670	4.1	(0,3,-2)
40.25	2.2408	2.9	(1,2,2)
41.33	2.1843	8.3	(0,3,2)
41.34	2.1838	2.4	(1,3,0)
42.55	2.1249	5.3	(1,3,-1)
43.30	2.0897	6.1	(1,3,1)
45.22	2.0051	1.9	(0,4,0)
46.22	1.9640	11.4	(0,4,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.85810

eV/atom

Energy/atom

-41.87796

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.8780

eV/atom

Volume/atom

24.37

Å³

c/a Ratio

2.1206

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 · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.6409

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.085%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5061

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.506

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246519

Reference Citation

The crystal structure and related material properties of NdThPd2Pb were obtained from the Materials Project database (MP-ID: mp-3246519, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NdThPd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78537147
_cell_length_b   8.02706451
_cell_length_c   8.02706451
_cell_angle_alpha   92.30656410
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdThPd2Pb
_chemical_formula_sum   'Nd2 Th2 Pd4 Pb2'
_cell_volume   243.70811978
_cell_formula_units_Z   2
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  0.50000000  0.32593700  0.17406300  1.0
  Nd  Nd1  1  0.50000000  0.67406300  0.82593700  1.0
  Th  Th2  1  0.50000000  0.17455952  0.67455952  1.0
  Th  Th3  1  0.50000000  0.82544048  0.32544048  1.0
  Pd  Pd4  1  0.00000000  0.62825651  0.12825651  1.0
  Pd  Pd5  1  0.00000000  0.37174349  0.87174349  1.0
  Pd  Pd6  1  0.00000000  0.87891831  0.62108169  1.0
  Pd  Pd7  1  0.00000000  0.12108169  0.37891831  1.0
  Pb  Pb8  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb9  1  0.00000000  0.50000000  0.50000000  1.0

Get direct link