Nd4Lu2Si3Ge

High-Entropy Materials HEA

MP-ID: mp-3250151 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd4Lu2Si3Ge

MP-ID

mp-3250151

Elements

Sites

Density

7.1747

g/cm³

Volume

250.84

Å³

Cell a

7.5215

Cell b

7.5215

Cell c

4.4341

α Angle

90.00

β Angle

90.00

γ Angle

90.53

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
11.77	7.5211	1.4	(1,0,0)
16.59	5.3430	5.9	(1,-1,0)
16.75	5.2939	3.1	(1,1,0)
26.12	3.4122	24.7	(1,-1,1)
26.22	3.3993	18.4	(1,1,1)
26.40	3.3761	14.1	(2,-1,0)
26.60	3.3512	13.9	(2,1,0)
31.19	2.8680	100.0	(2,0,1)
33.36	2.6861	45.2	(2,-1,1)
33.52	2.6735	45.0	(2,1,1)
33.55	2.6715	10.4	(2,-2,0)
33.87	2.6469	14.9	(2,2,0)
37.72	2.3850	14.7	(1,-3,0)
37.72	2.3850	14.7	(3,-1,0)
37.94	2.3718	23.9	(3,1,0)
39.66	2.2728	1.6	(2,2,1)
40.70	2.2171	28.3	(0,0,2)
43.06	2.1004	2.7	(3,-1,1)
43.18	2.0949	1.8	(3,-2,0)
43.26	2.0914	2.0	(3,1,1)
43.57	2.0772	1.8	(3,2,0)
44.23	2.0478	1.1	(1,-1,2)
49.16	1.8532	5.3	(2,-1,2)
49.28	1.8490	5.3	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.80478

eV/atom

Energy/atom

-24.20728

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2073

eV/atom

Volume/atom

25.08

Å³

c/a Ratio

0.5895

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1834

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000730

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

0.6836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3689

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.831

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250151

Reference Citation

The crystal structure and related material properties of Nd4Lu2Si3Ge were obtained from the Materials Project database (MP-ID: mp-3250151, 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_Nd4Lu2Si3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52145647
_cell_length_b   7.52145686
_cell_length_c   4.43412785
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.52910403
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4Lu2Si3Ge
_chemical_formula_sum   'Nd4 Lu2 Si3 Ge1'
_cell_volume   250.83816096
_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  0.67838441  0.17652687  0.50000000  1.0
  Nd  Nd1  1  0.32347313  0.82161559  0.50000000  1.0
  Nd  Nd2  1  0.17522899  0.32477101  0.50000000  1.0
  Nd  Nd3  1  0.82381264  0.67618736  0.50000000  1.0
  Lu  Lu4  1  0.50127390  0.50221622  0.00000000  1.0
  Lu  Lu5  1  0.99778378  0.99872610  0.00000000  1.0
  Si  Si6  1  0.11609162  0.61546291  0.00000000  1.0
  Si  Si7  1  0.88453709  0.38390838  0.00000000  1.0
  Si  Si8  1  0.61885960  0.88114040  0.00000000  1.0
  Ge  Ge9  1  0.38055284  0.11944716  0.00000000  1.0

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