NpPPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294855 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NpPPd

MP-ID

mp-3294855

Elements

Sites

Density

10.9710

g/cm³

Volume

226.67

Å³

Cell a

4.1073

Cell b

7.1169

Cell c

7.7544

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
16.91	5.2433	1.9	(0,1,1)
22.94	3.8772	10.7	(0,0,2)
24.53	3.6296	48.5	(1,0,1)
25.02	3.5585	22.6	(0,2,0)
26.17	3.4047	4.8	(0,1,2)
27.59	3.2334	7.7	(1,1,1)
33.31	2.6895	23.6	(1,2,0)
34.20	2.6217	37.0	(0,2,2)
34.21	2.6212	68.0	(1,1,2)
35.32	2.5410	100.0	(1,2,1)
37.00	2.4295	36.2	(0,1,3)
39.73	2.2685	18.4	(0,3,1)
41.27	2.1876	30.8	(1,0,3)
43.26	2.0913	6.7	(0,2,3)
43.27	2.0911	5.3	(1,1,3)
44.10	2.0536	30.7	(2,0,0)
44.79	2.0236	4.5	(0,3,2)
48.87	1.8636	1.7	(1,2,3)
50.26	1.8152	2.4	(1,3,2)
50.28	1.8148	3.0	(2,0,2)
51.35	1.7792	3.4	(0,4,0)
51.37	1.7787	7.2	(2,2,0)
52.00	1.7585	1.6	(2,1,2)
52.35	1.7478	6.4	(0,3,3)

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Energy Properties

Formation Energy/atom

-1.13818

eV/atom

Energy/atom

-39.46709

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.4671

eV/atom

Volume/atom

18.89

Å³

c/a Ratio

1.8880

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.070590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Np · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

14.6846

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.954%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3936

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.633

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Np-rich Multi-Component

Matrix Element

Np · 0.333

Related Tasks

Related computation task IDs (1)

aaahfmbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294855

Reference Citation

The crystal structure and related material properties of NpPPd were obtained from the Materials Project database (MP-ID: mp-3294855, 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_NpPPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10726407
_cell_length_b   7.11691499
_cell_length_c   7.75439399
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpPPd
_chemical_formula_sum   'Np4 P4 Pd4'
_cell_volume   226.66907248
_cell_formula_units_Z   4
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
  Np  Np0  1  0.25000000  0.52009402  0.19378926  1.0
  Np  Np1  1  0.75000000  0.47990598  0.80621074  1.0
  Np  Np2  1  0.75000000  0.97990598  0.69378926  1.0
  Np  Np3  1  0.25000000  0.02009402  0.30621074  1.0
  P  P4  1  0.25000000  0.75792661  0.88570635  1.0
  P  P5  1  0.75000000  0.24207339  0.11429365  1.0
  P  P6  1  0.75000000  0.74207339  0.38570635  1.0
  P  P7  1  0.25000000  0.25792661  0.61429365  1.0
  Pd  Pd8  1  0.25000000  0.65468123  0.56306576  1.0
  Pd  Pd9  1  0.75000000  0.34531877  0.43693424  1.0
  Pd  Pd10  1  0.75000000  0.84531877  0.06306576  1.0
  Pd  Pd11  1  0.25000000  0.15468123  0.93693424  1.0

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