NdPa5(AlPt)6

High-Entropy Materials HEA

MP-ID: mp-3294155 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NdPa5(AlPt)6

MP-ID

mp-3294155

Elements

Sites

Density

12.1347

g/cm³

Volume

360.14

Å³

Cell a

7.0718

Cell b

7.0712

Cell c

8.3417

α Angle

90.00

β Angle

90.00

γ Angle

120.30

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
10.61	8.3417	2.1	(0,0,0,1)
14.44	6.1334	22.7	(1,-1,0,0)
14.51	6.1056	5.5	(1,0,-1,0)
14.51	6.1051	5.5	(0,1,-1,0)
17.95	4.9414	1.2	(1,-1,0,1)
18.00	4.9269	1.4	(1,0,-1,1)
18.01	4.9266	1.4	(0,1,-1,1)
21.30	4.1708	31.4	(0,0,0,2)
25.19	3.5358	33.8	(2,-1,-1,0)
25.19	3.5355	33.7	(1,-2,1,0)
25.30	3.5196	27.0	(1,1,-2,0)
25.83	3.4489	8.3	(1,-1,0,2)
25.87	3.4440	12.6	(1,0,-1,2)
25.87	3.4439	12.6	(0,1,-1,2)
29.12	3.0667	23.4	(2,-2,0,0)
29.25	3.0528	18.3	(2,0,-2,0)
29.26	3.0526	18.4	(0,2,-2,0)
33.22	2.6971	55.8	(2,-1,-1,2)
33.22	2.6970	55.6	(1,-2,1,2)
33.31	2.6899	66.0	(1,1,-2,2)
36.36	2.4707	79.7	(2,-2,0,2)
36.47	2.4634	100.0	(2,0,-2,2)
36.48	2.4633	99.9	(0,2,-2,2)
38.87	2.3167	9.7	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-1.01720

eV/atom

Energy/atom

-43.40703

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.4070

eV/atom

Volume/atom

20.01

Å³

c/a Ratio

1.1796

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3288

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

0.5982

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.237%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3708

smaller = more stable mixing

VEC

6.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.334

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294155

Reference Citation

The crystal structure and related material properties of NdPa5(AlPt)6 were obtained from the Materials Project database (MP-ID: mp-3294155, 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_NdPa5(AlPt)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07176619
_cell_length_b   7.07118159
_cell_length_c   8.34167687
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.30160667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdPa5(AlPt)6
_chemical_formula_sum   'Nd1 Pa5 Al6 Pt6'
_cell_volume   360.14379425
_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  0.41856260  0.41856889  0.25000000  1.0
  Pa  Pa1  1  0.99761049  0.57952227  0.75000000  1.0
  Pa  Pa2  1  0.00113423  0.57837571  0.25000000  1.0
  Pa  Pa3  1  0.57837189  0.00113150  0.25000000  1.0
  Pa  Pa4  1  0.57966664  0.99763903  0.75000000  1.0
  Pa  Pa5  1  0.42750139  0.42765560  0.75000000  1.0
  Al  Al6  1  0.00093833  0.23574711  0.49934518  1.0
  Al  Al7  1  0.76290356  0.76289830  0.99650359  1.0
  Al  Al8  1  0.00093833  0.23574711  0.00065482  1.0
  Al  Al9  1  0.23587396  0.00100907  0.49936514  1.0
  Al  Al10  1  0.23587396  0.00100907  0.00063486  1.0
  Al  Al11  1  0.76290356  0.76289830  0.50349641  1.0
  Pt  Pt12  1  0.32998849  0.67490186  0.50155428  1.0
  Pt  Pt13  1  0.67497628  0.33020326  0.50163219  1.0
  Pt  Pt14  1  0.67497628  0.33020326  0.99836781  1.0
  Pt  Pt15  1  0.98239497  0.98238252  0.25000000  1.0
  Pt  Pt16  1  0.00539758  0.00520427  0.75000000  1.0
  Pt  Pt17  1  0.32998849  0.67490186  0.99844572  1.0

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