Nd4Lu2Si3Au

High-Entropy Materials HEA

MP-ID: mp-3250160 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd4Lu2Si3Au

MP-ID

mp-3250160

Elements

Sites

Density

7.8822

g/cm³

Volume

254.52

Å³

Cell a

7.5728

Cell b

7.5728

Cell c

4.4399

α Angle

90.00

β Angle

90.00

γ Angle

91.62

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
11.69	7.5698	22.6	(1,0,0)
16.32	5.4299	9.0	(1,-1,0)
23.23	3.8298	13.2	(1,0,1)
23.50	3.7849	5.5	(2,0,0)
25.92	3.4371	29.7	(1,-1,1)
26.02	3.4242	9.7	(2,-1,0)
26.23	3.3978	7.2	(1,1,1)
26.63	3.3477	7.7	(2,1,0)
31.05	2.8803	100.0	(2,0,1)
32.99	2.7149	5.3	(2,-2,0)
33.04	2.7115	60.6	(2,-1,1)
33.53	2.6730	59.7	(2,1,1)
33.97	2.6393	20.3	(2,2,0)
35.58	2.5233	3.9	(3,0,0)
37.24	2.4143	41.9	(3,-1,0)
37.90	2.3738	22.7	(3,1,0)
39.73	2.2687	4.2	(2,2,1)
40.64	2.2199	33.5	(0,0,2)
41.15	2.1938	2.7	(3,0,1)
42.43	2.1302	2.3	(1,0,2)
42.49	2.1274	4.0	(3,-2,0)
42.63	2.1210	6.5	(3,-1,1)
43.22	2.0934	4.2	(3,1,1)
43.67	2.0727	4.5	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.76510

eV/atom

Energy/atom

-27.83891

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8389

eV/atom

Volume/atom

25.45

Å³

c/a Ratio

0.5863

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6560

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.300

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.5901

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.642%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4663

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.833

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250160

Reference Citation

The crystal structure and related material properties of Nd4Lu2Si3Au were obtained from the Materials Project database (MP-ID: mp-3250160, 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_Nd4Lu2Si3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57283596
_cell_length_b   7.57283596
_cell_length_c   4.43988036
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.61772510
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4Lu2Si3Au
_chemical_formula_sum   'Nd4 Lu2 Si3 Au1'
_cell_volume   254.51608555
_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  0.32621340  0.81765586  0.50000000  1.0
  Nd  Nd1  1  0.82305733  0.67694267  0.50000000  1.0
  Nd  Nd2  1  0.16876521  0.33123479  0.50000000  1.0
  Nd  Nd3  1  0.68234414  0.17378660  0.50000000  1.0
  Lu  Lu4  1  0.00529076  0.00611258  0.00000000  1.0
  Lu  Lu5  1  0.49388742  0.49470924  0.00000000  1.0
  Si  Si6  1  0.88120212  0.38674411  0.00000000  1.0
  Si  Si7  1  0.11325589  0.61879788  0.00000000  1.0
  Si  Si8  1  0.62628319  0.87371681  0.00000000  1.0
  Au  Au9  1  0.37970054  0.12029946  0.00000000  1.0

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