Nd2LuScPt2

High-Entropy Materials HEA

MP-ID: mp-3246561 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Nd2LuScPt2

MP-ID

mp-3246561

Elements

Sites

Density

10.2248

g/cm³

Volume

291.86

Å³

Cell a

4.7051

Cell b

7.1364

Cell c

8.6922

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
10.18	8.6922	3.4	(0,0,1)
16.07	5.5156	7.6	(0,1,1)
18.86	4.7051	6.8	(1,0,0)
20.43	4.3461	4.0	(0,0,2)
21.48	4.1378	1.5	(1,0,1)
23.97	3.7119	18.6	(0,1,2)
24.87	3.5796	34.9	(1,1,1)
24.95	3.5682	8.3	(0,2,0)
27.95	3.1925	1.9	(1,0,2)
30.68	2.9142	74.9	(1,1,2)
30.86	2.8974	3.4	(0,0,3)
31.47	2.8431	12.2	(1,2,0)
32.47	2.7578	28.7	(0,2,2)
33.15	2.7022	100.0	(1,2,1)
33.38	2.6846	18.4	(0,1,3)
36.42	2.4671	70.1	(1,0,3)
37.81	2.3792	2.3	(1,2,2)
38.26	2.3526	57.8	(2,0,0)
38.61	2.3317	2.8	(1,1,3)
39.27	2.2944	16.8	(0,3,1)
40.09	2.2493	4.1	(0,2,3)
41.56	2.1730	9.5	(0,0,4)
41.74	2.1639	1.5	(2,1,1)
43.36	2.0867	25.7	(0,3,2)

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Energy Properties

Formation Energy/atom

-1.01434

eV/atom

Energy/atom

-36.22931

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.2293

eV/atom

Volume/atom

24.32

Å³

c/a Ratio

1.8474

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

Nd · 0.333

Element Family

Lanthanide

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

0.4198

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5019

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.706

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcspt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246561

Reference Citation

The crystal structure and related material properties of Nd2LuScPt2 were obtained from the Materials Project database (MP-ID: mp-3246561, 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…

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Raw CIF Data

# generated using pymatgen
data_Nd2LuScPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70511194
_cell_length_b   7.13641790
_cell_length_c   8.69215803
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2LuScPt2
_chemical_formula_sum   'Nd4 Lu2 Sc2 Pt4'
_cell_volume   291.86219721
_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  0.75000000  0.48458665  0.81797810  1.0
  Nd  Nd1  1  0.25000000  0.01204603  0.32847004  1.0
  Nd  Nd2  1  0.75000000  0.98458665  0.68202190  1.0
  Nd  Nd3  1  0.25000000  0.51204603  0.17152996  1.0
  Lu  Lu4  1  0.75000000  0.36090510  0.42178898  1.0
  Lu  Lu5  1  0.75000000  0.86090510  0.07821102  1.0
  Sc  Sc6  1  0.25000000  0.63771807  0.57339616  1.0
  Sc  Sc7  1  0.25000000  0.13771807  0.92660384  1.0
  Pt  Pt8  1  0.25000000  0.76159793  0.90385439  1.0
  Pt  Pt9  1  0.25000000  0.26159793  0.59614561  1.0
  Pt  Pt10  1  0.75000000  0.74314823  0.41386301  1.0
  Pt  Pt11  1  0.75000000  0.24314823  0.08613699  1.0

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